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

C27H30FN7O — CID 166529504

IUPAC(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3ccccn3)cc2F)n2ncc(C3CC3)c2n1
InChIInChI=1S/C27H30FN7O/c28-22-11-18(23-3-1-2-9-30-23)6-7-19(22)13-32-26-12-25(31-14-20-8-10-29-16-24(20)36)34-27-21(17-4-5-17)15-33-35(26)27/h1-3,6-7,9,11-12,15,17,20,24,29,32,36H,4-5,8,10,13-14,16H2,(H,31,34)/t20-,24+/m1/s1
InChIKeyNESVUGQFAJABNV-YKSBVNFPSA-N
MW487.58 g/mol
LogP3.80
Rot. Bonds8

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

(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166529504) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166529504
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3ccccn3)cc2F)n2ncc(C3CC3)c2n1
InChIInChI=1S/C27H30FN7O/c28-22-11-18(23-3-1-2-9-30-23)6-7-19(22)13-32-26-12-25(31-14-20-8-10-29-16-24(20)36)34-27-21(17-4-5-17)15-33-35(26)27/h1-3,6-7,9,11-12,15,17,20,24,29,32,36H,4-5,8,10,13-14,16H2,(H,31,34)/t20-,24+/m1/s1
InChIKeyNESVUGQFAJABNV-YKSBVNFPSA-N
XLogP3.80
TPSA99.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-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-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166529504) is (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-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-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3ccccn3)cc2F)n2ncc(C3CC3)c2n1.
What is the InChIKey of (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is NESVUGQFAJABNV-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H30FN7O/c28-22-11-18(23-3-1-2-9-30-23)6-7-19(22)13-32-26-12-25(31-14-20-8-10-29-16-24(20)36)34-27-21(17-4-5-17)15-33-35(26)27/h1-3,6-7,9,11-12,15,17,20,24,29,32,36H,4-5,8,10,13-14,16H2,(H,31,34)/t20-,24+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 487.58 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166529504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).