(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol

C67H91N17O2 — CID 158940756

IUPAC(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCCC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C23H31N5O.C22H30N6O.C22H30N6/c1-16(2)19-15-26-28-22(25-13-17-8-4-3-5-9-17)12-21(27-23(19)28)24-14-18-10-6-7-11-20(18)29;1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-16(2)19-15-26-28-21(25-14-17-6-4-3-5-7-17)12-20(27-22(19)28)24-13-18-8-10-23-11-9-18/h3-5,8-9,12,15-16,18,20,25,29H,6-7,10-11,13-14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);3-7,12,15-16,18,23,25H,8-11,13-14H2,1-2H3,(H,24,27)/t18-,20+;17-,19+;/m11./s1
InChIKeyJKFFVOUMLJXXJY-AVJHZIASSA-N
MW1166.58 g/mol
LogP11.15
Rot. Bonds21

About (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol

(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 158940756) has the molecular formula C67H91N17O2 and a molecular weight of 1166.58 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol
PubChem CID158940756
Molecular FormulaC67H91N17O2
Molecular Weight1166.58 g/mol
Exact Mass1165.75
IUPAC Name(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCCC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C23H31N5O.C22H30N6O.C22H30N6/c1-16(2)19-15-26-28-22(25-13-17-8-4-3-5-9-17)12-21(27-23(19)28)24-14-18-10-6-7-11-20(18)29;1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-16(2)19-15-26-28-21(25-14-17-6-4-3-5-7-17)12-20(27-22(19)28)24-13-18-8-10-23-11-9-18/h3-5,8-9,12,15-16,18,20,25,29H,6-7,10-11,13-14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);3-7,12,15-16,18,23,25H,8-11,13-14H2,1-2H3,(H,24,27)/t18-,20+;17-,19+;/m11./s1
InChIKeyJKFFVOUMLJXXJY-AVJHZIASSA-N
XLogP11.15
TPSA227.27 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001166.58
LogP ≤ 511.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol with MolForge

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Related Compounds

Samuraciclib
CID 91844733
(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
CID 118329742
(3S,4S)-4-(((7-(Benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-yl)amino)methyl)piperidin-3-ol
CID 137349544
cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol
CID 118329760
(3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-3,4-diol
CID 156017928
WO2023001061, Example 15
CID 166594742
CT7001 hydrochloride
CID 91844732
(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
CID 170995107
(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 138498579
(3R,4R)-4-[[[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 156526107
(3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166529498
(3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166529523

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol (CID 158940756) is (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol is CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCCC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is JKFFVOUMLJXXJY-AVJHZIASSA-N. The full InChI is InChI=1S/C23H31N5O.C22H30N6O.C22H30N6/c1-16(2)19-15-26-28-22(25-13-17-8-4-3-5-9-17)12-21(27-23(19)28)24-14-18-10-6-7-11-20(18)29;1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-16(2)19-15-26-28-21(25-14-17-6-4-3-5-7-17)12-20(27-22(19)28)24-13-18-8-10-23-11-9-18/h3-5,8-9,12,15-16,18,20,25,29H,6-7,10-11,13-14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);3-7,12,15-16,18,23,25H,8-11,13-14H2,1-2H3,(H,24,27)/t18-,20+;17-,19+;/m11./s1.
What are the key properties of (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol?
(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 1166.58 g/mol, XLogP of 11.15, 21 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;7-N-benzyl-5-N-(piperidin-4-ylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;cis-(1S,2R)-2-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 158940756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).