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

C26H30FN7O — CID 166529516

IUPAC(3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCCc1cnn2c(NCc3ccc(-c4ccccn4)cc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C26H30FN7O/c1-2-17-15-32-34-25(12-24(33-26(17)34)30-14-20-8-10-28-16-23(20)35)31-13-19-7-6-18(11-21(19)27)22-5-3-4-9-29-22/h3-7,9,11-12,15,20,23,28,31,35H,2,8,10,13-14,16H2,1H3,(H,30,33)/t20-,23+/m1/s1
InChIKeyHZLPXAWTOHIUOU-OFNKIYASSA-N
MW475.57 g/mol
LogP3.49
Rot. Bonds8

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

(3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166529516) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-ethyl-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-ethyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166529516
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name(3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCCc1cnn2c(NCc3ccc(-c4ccccn4)cc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C26H30FN7O/c1-2-17-15-32-34-25(12-24(33-26(17)34)30-14-20-8-10-28-16-23(20)35)31-13-19-7-6-18(11-21(19)27)22-5-3-4-9-29-22/h3-7,9,11-12,15,20,23,28,31,35H,2,8,10,13-14,16H2,1H3,(H,30,33)/t20-,23+/m1/s1
InChIKeyHZLPXAWTOHIUOU-OFNKIYASSA-N
XLogP3.49
TPSA99.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[[[3-ethyl-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-ethyl-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-ethyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166529516) is (3R,4R)-4-[[[3-ethyl-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-ethyl-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-ethyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is HZLPXAWTOHIUOU-OFNKIYASSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-2-17-15-32-34-25(12-24(33-26(17)34)30-14-20-8-10-28-16-23(20)35)31-13-19-7-6-18(11-21(19)27)22-5-3-4-9-29-22/h3-7,9,11-12,15,20,23,28,31,35H,2,8,10,13-14,16H2,1H3,(H,30,33)/t20-,23+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-ethyl-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 475.57 g/mol, XLogP of 3.49, 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-ethyl-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 166529516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).