(3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C109H148N30O5 — CID 158906544

IUPAC(3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC3CNCC[C@H]3C)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC3CNCC[C@]3(O)CO)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC3CN[C@H](CO)C3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]3CNCC[C@@]3(O)CO)nc12.CC[C@H]1C[C@@H](Nc2cc(NCc3ccccc3)n3ncc(C(C)C)c3n2)CN1
InChIInChI=1S/2C22H30N6O2.2C22H30N6.C21H28N6O/c2*1-15(2)17-12-25-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)26-18-13-23-9-8-22(18,30)14-29;1-15(2)18-13-25-28-21(24-12-17-7-5-4-6-8-17)11-20(27-22(18)28)26-19-14-23-10-9-16(19)3;1-4-17-10-18(13-23-17)26-20-11-21(24-12-16-8-6-5-7-9-16)28-22(27-20)19(14-25-28)15(2)3;1-14(2)18-12-24-27-20(23-10-15-6-4-3-5-7-15)9-19(26-21(18)27)25-16-8-17(13-28)22-11-16/h2*3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,26,27);4-8,11,13,15-16,19,23-24H,9-10,12,14H2,1-3H3,(H,26,27);5-9,11,14-15,17-18,23-24H,4,10,12-13H2,1-3H3,(H,26,27);3-7,9,12,14,16-17,22-23,28H,8,10-11,13H2,1-2H3,(H,25,26)/t18?,22-;18-,22+;16-,19?;17-,18+;16?,17-/m00100/s1
InChIKeyJGCQIQQNGKUVKR-BLUHBVQHSA-N
MW1958.59 g/mol
LogP14.42
Rot. Bonds34

About (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

(3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 158906544) has the molecular formula C109H148N30O5 and a molecular weight of 1958.59 g/mol. Its IUPAC name is (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name(3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID158906544
Molecular FormulaC109H148N30O5
Molecular Weight1958.59 g/mol
Exact Mass1957.22
IUPAC Name(3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC3CNCC[C@H]3C)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC3CNCC[C@]3(O)CO)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC3CN[C@H](CO)C3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]3CNCC[C@@]3(O)CO)nc12.CC[C@H]1C[C@@H](Nc2cc(NCc3ccccc3)n3ncc(C(C)C)c3n2)CN1
InChIInChI=1S/2C22H30N6O2.2C22H30N6.C21H28N6O/c2*1-15(2)17-12-25-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)26-18-13-23-9-8-22(18,30)14-29;1-15(2)18-13-25-28-21(24-12-17-7-5-4-6-8-17)11-20(27-22(18)28)26-19-14-23-10-9-16(19)3;1-4-17-10-18(13-23-17)26-20-11-21(24-12-16-8-6-5-7-9-16)28-22(27-20)19(14-25-28)15(2)3;1-14(2)18-12-24-27-20(23-10-15-6-4-3-5-7-15)9-19(26-21(18)27)25-16-8-17(13-28)22-11-16/h2*3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,26,27);4-8,11,13,15-16,19,23-24H,9-10,12,14H2,1-3H3,(H,26,27);5-9,11,14-15,17-18,23-24H,4,10,12-13H2,1-3H3,(H,26,27);3-7,9,12,14,16-17,22-23,28H,8,10-11,13H2,1-2H3,(H,25,26)/t18?,22-;18-,22+;16-,19?;17-,18+;16?,17-/m00100/s1
InChIKeyJGCQIQQNGKUVKR-BLUHBVQHSA-N
XLogP14.42
TPSA432.55 Ų
H-Bond Donors20
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001958.59
LogP ≤ 514.42
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1035

Analyze (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 158906544) is (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)c1cnn2c(NCc3ccccc3)cc(NC3CNCC[C@H]3C)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC3CNCC[C@]3(O)CO)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC3CN[C@H](CO)C3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]3CNCC[C@@]3(O)CO)nc12.CC[C@H]1C[C@@H](Nc2cc(NCc3ccccc3)n3ncc(C(C)C)c3n2)CN1.
What is the InChIKey of (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is JGCQIQQNGKUVKR-BLUHBVQHSA-N. The full InChI is InChI=1S/2C22H30N6O2.2C22H30N6.C21H28N6O/c2*1-15(2)17-12-25-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)26-18-13-23-9-8-22(18,30)14-29;1-15(2)18-13-25-28-21(24-12-17-7-5-4-6-8-17)11-20(27-22(18)28)26-19-14-23-10-9-16(19)3;1-4-17-10-18(13-23-17)26-20-11-21(24-12-16-8-6-5-7-9-16)28-22(27-20)19(14-25-28)15(2)3;1-14(2)18-12-24-27-20(23-10-15-6-4-3-5-7-15)9-19(26-21(18)27)25-16-8-17(13-28)22-11-16/h2*3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,26,27);4-8,11,13,15-16,19,23-24H,9-10,12,14H2,1-3H3,(H,26,27);5-9,11,14-15,17-18,23-24H,4,10,12-13H2,1-3H3,(H,26,27);3-7,9,12,14,16-17,22-23,28H,8,10-11,13H2,1-2H3,(H,25,26)/t18?,22-;18-,22+;16-,19?;17-,18+;16?,17-/m00100/s1.
What are the key properties of (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
(3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 1958.59 g/mol, XLogP of 14.42, 34 rotatable bonds, 20 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;(4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-(hydroxymethyl)piperidin-4-ol;[(2S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-2-yl]methanol;7-N-benzyl-5-N-[(3R,5S)-5-ethylpyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;7-N-benzyl-5-N-[(4R)-4-methylpiperidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 158906544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).