7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C40H52N10 — CID 25125708

IUPAC7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(N[C@@H](C)c3ccccc3)cc(NCCCCCCNc3cc(N[C@@H](C)c4ccccc4)n4ncc(C(C)C)c4n3)nc12
InChIInChI=1S/C40H52N10/c1-27(2)33-25-43-49-37(45-29(5)31-17-11-9-12-18-31)23-35(47-39(33)49)41-21-15-7-8-16-22-42-36-24-38(46-30(6)32-19-13-10-14-20-32)50-40(48-36)34(26-44-50)28(3)4/h9-14,17-20,23-30,45-46H,7-8,15-16,21-22H2,1-6H3,(H,41,47)(H,42,48)/t29-,30-/m0/s1
InChIKeyAEAURUQNVPBZIS-KYJUHHDHSA-N
MW672.93 g/mol
LogP9.45
Rot. Bonds17

About 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 25125708) has the molecular formula C40H52N10 and a molecular weight of 672.93 g/mol. Its IUPAC name is 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID25125708
Molecular FormulaC40H52N10
Molecular Weight672.93 g/mol
Exact Mass672.44
IUPAC Name7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(N[C@@H](C)c3ccccc3)cc(NCCCCCCNc3cc(N[C@@H](C)c4ccccc4)n4ncc(C(C)C)c4n3)nc12
InChIInChI=1S/C40H52N10/c1-27(2)33-25-43-49-37(45-29(5)31-17-11-9-12-18-31)23-35(47-39(33)49)41-21-15-7-8-16-22-42-36-24-38(46-30(6)32-19-13-10-14-20-32)50-40(48-36)34(26-44-50)28(3)4/h9-14,17-20,23-30,45-46H,7-8,15-16,21-22H2,1-6H3,(H,41,47)(H,42,48)/t29-,30-/m0/s1
InChIKeyAEAURUQNVPBZIS-KYJUHHDHSA-N
XLogP9.45
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.93
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-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 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 25125708) is 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)cc(NCCCCCCNc3cc(N[C@@H](C)c4ccccc4)n4ncc(C(C)C)c4n3)nc12.
What is the InChIKey of 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is AEAURUQNVPBZIS-KYJUHHDHSA-N. The full InChI is InChI=1S/C40H52N10/c1-27(2)33-25-43-49-37(45-29(5)31-17-11-9-12-18-31)23-35(47-39(33)49)41-21-15-7-8-16-22-42-36-24-38(46-30(6)32-19-13-10-14-20-32)50-40(48-36)34(26-44-50)28(3)4/h9-14,17-20,23-30,45-46H,7-8,15-16,21-22H2,1-6H3,(H,41,47)(H,42,48)/t29-,30-/m0/s1.
What are the key properties of 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 672.93 g/mol, XLogP of 9.45, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-1-phenylethyl]-5-N-[6-[[7-[[(1S)-1-phenylethyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]hexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 25125708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).