(3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C27H32N6O — CID 167260012

IUPAC(3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCCc1cnn2c(NCc3ccc(-c4ccccc4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C27H32N6O/c1-2-20-17-31-33-26(14-25(32-27(20)33)29-16-23-12-13-28-18-24(23)34)30-15-19-8-10-22(11-9-19)21-6-4-3-5-7-21/h3-11,14,17,23-24,28,30,34H,2,12-13,15-16,18H2,1H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyBBNRKNPIGVECPW-RPWUZVMVSA-N
MW456.59 g/mol
LogP3.95
Rot. Bonds8

About (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 167260012) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID167260012
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name(3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCCc1cnn2c(NCc3ccc(-c4ccccc4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C27H32N6O/c1-2-20-17-31-33-26(14-25(32-27(20)33)29-16-23-12-13-28-18-24(23)34)30-15-19-8-10-22(11-9-19)21-6-4-3-5-7-21/h3-11,14,17,23-24,28,30,34H,2,12-13,15-16,18H2,1H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyBBNRKNPIGVECPW-RPWUZVMVSA-N
XLogP3.95
TPSA86.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 167260012) is (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CCc1cnn2c(NCc3ccc(-c4ccccc4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is BBNRKNPIGVECPW-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H32N6O/c1-2-20-17-31-33-26(14-25(32-27(20)33)29-16-23-12-13-28-18-24(23)34)30-15-19-8-10-22(11-9-19)21-6-4-3-5-7-21/h3-11,14,17,23-24,28,30,34H,2,12-13,15-16,18H2,1H3,(H,29,32)/t23-,24+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 456.59 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 167260012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).