(3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C26H32N8O — CID 166529716

IUPAC(3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ncccn4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C26H32N8O/c1-17(2)21-15-32-34-24(12-23(33-26(21)34)30-14-20-8-11-27-16-22(20)35)31-13-18-4-6-19(7-5-18)25-28-9-3-10-29-25/h3-7,9-10,12,15,17,20,22,27,31,35H,8,11,13-14,16H2,1-2H3,(H,30,33)/t20-,22+/m1/s1
InChIKeyHDRQADKZAGAURW-IRLDBZIGSA-N
MW472.60 g/mol
LogP3.30
Rot. Bonds8

About (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166529716) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166529716
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name(3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ncccn4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C26H32N8O/c1-17(2)21-15-32-34-24(12-23(33-26(21)34)30-14-20-8-11-27-16-22(20)35)31-13-18-4-6-19(7-5-18)25-28-9-3-10-29-25/h3-7,9-10,12,15,17,20,22,27,31,35H,8,11,13-14,16H2,1-2H3,(H,30,33)/t20-,22+/m1/s1
InChIKeyHDRQADKZAGAURW-IRLDBZIGSA-N
XLogP3.30
TPSA112.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166529716) is (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NCc3ccc(-c4ncccn4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is HDRQADKZAGAURW-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H32N8O/c1-17(2)21-15-32-34-24(12-23(33-26(21)34)30-14-20-8-11-27-16-22(20)35)31-13-18-4-6-19(7-5-18)25-28-9-3-10-29-25/h3-7,9-10,12,15,17,20,22,27,31,35H,8,11,13-14,16H2,1-2H3,(H,30,33)/t20-,22+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 472.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[3-propan-2-yl-7-[(4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166529716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).