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

C27H33N7O — CID 170983111

IUPAC3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cc2nc(NCC3(O)CCCNC3)cc(NCc3ccc(-c4ccncc4)cc3)n2n1
InChIInChI=1S/C27H33N7O/c1-19(2)23-14-26-32-24(31-18-27(35)10-3-11-29-17-27)15-25(34(26)33-23)30-16-20-4-6-21(7-5-20)22-8-12-28-13-9-22/h4-9,12-15,19,29-30,35H,3,10-11,16-18H2,1-2H3,(H,31,32)
InChIKeyVHKLZEMDLGCZIP-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.05
Rot. Bonds8

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

3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 170983111) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID170983111
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cc2nc(NCC3(O)CCCNC3)cc(NCc3ccc(-c4ccncc4)cc3)n2n1
InChIInChI=1S/C27H33N7O/c1-19(2)23-14-26-32-24(31-18-27(35)10-3-11-29-17-27)15-25(34(26)33-23)30-16-20-4-6-21(7-5-20)22-8-12-28-13-9-22/h4-9,12-15,19,29-30,35H,3,10-11,16-18H2,1-2H3,(H,31,32)
InChIKeyVHKLZEMDLGCZIP-UHFFFAOYSA-N
XLogP4.05
TPSA99.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 170983111) is 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cc2nc(NCC3(O)CCCNC3)cc(NCc3ccc(-c4ccncc4)cc3)n2n1.
What is the InChIKey of 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is VHKLZEMDLGCZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-19(2)23-14-26-32-24(31-18-27(35)10-3-11-29-17-27)15-25(34(26)33-23)30-16-20-4-6-21(7-5-20)22-8-12-28-13-9-22/h4-9,12-15,19,29-30,35H,3,10-11,16-18H2,1-2H3,(H,31,32).
What are the key properties of 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 471.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-propan-2-yl-7-[(4-pyridin-4-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 170983111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).