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

C26H29FN8O — CID 166529648

IUPAC(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3ncccn3)cc2F)n2ncc(C3CC3)c2n1
InChIInChI=1S/C26H29FN8O/c27-21-10-17(25-29-7-1-8-30-25)4-5-18(21)12-32-24-11-23(31-13-19-6-9-28-15-22(19)36)34-26-20(16-2-3-16)14-33-35(24)26/h1,4-5,7-8,10-11,14,16,19,22,28,32,36H,2-3,6,9,12-13,15H2,(H,31,34)/t19-,22+/m1/s1
InChIKeyHUHMOKFURDNPPK-KNQAVFIVSA-N
MW488.57 g/mol
LogP3.20
Rot. Bonds8

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

(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166529648) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-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-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166529648
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3ncccn3)cc2F)n2ncc(C3CC3)c2n1
InChIInChI=1S/C26H29FN8O/c27-21-10-17(25-29-7-1-8-30-25)4-5-18(21)12-32-24-11-23(31-13-19-6-9-28-15-22(19)36)34-26-20(16-2-3-16)14-33-35(24)26/h1,4-5,7-8,10-11,14,16,19,22,28,32,36H,2-3,6,9,12-13,15H2,(H,31,34)/t19-,22+/m1/s1
InChIKeyHUHMOKFURDNPPK-KNQAVFIVSA-N
XLogP3.20
TPSA112.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-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-cyclopropyl-7-[(2-fluoro-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-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166529648) is (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-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-cyclopropyl-7-[(2-fluoro-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-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3ncccn3)cc2F)n2ncc(C3CC3)c2n1.
What is the InChIKey of (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is HUHMOKFURDNPPK-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H29FN8O/c27-21-10-17(25-29-7-1-8-30-25)4-5-18(21)12-32-24-11-23(31-13-19-6-9-28-15-22(19)36)34-26-20(16-2-3-16)14-33-35(24)26/h1,4-5,7-8,10-11,14,16,19,22,28,32,36H,2-3,6,9,12-13,15H2,(H,31,34)/t19-,22+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 488.57 g/mol, XLogP of 3.20, 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-cyclopropyl-7-[(2-fluoro-4-pyrimidin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166529648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).