(3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C27H32FN7O — CID 166529682

IUPAC(3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ncccc4F)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C27H32FN7O/c1-17(2)21-15-33-35-25(12-24(34-27(21)35)31-14-20-9-11-29-16-23(20)36)32-13-18-5-7-19(8-6-18)26-22(28)4-3-10-30-26/h3-8,10,12,15,17,20,23,29,32,36H,9,11,13-14,16H2,1-2H3,(H,31,34)/t20-,23+/m1/s1
InChIKeySDCFEWGPZJQLBA-OFNKIYASSA-N
MW489.60 g/mol
LogP4.05
Rot. Bonds8

About (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166529682) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166529682
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name(3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ncccc4F)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C27H32FN7O/c1-17(2)21-15-33-35-25(12-24(34-27(21)35)31-14-20-9-11-29-16-23(20)36)32-13-18-5-7-19(8-6-18)26-22(28)4-3-10-30-26/h3-8,10,12,15,17,20,23,29,32,36H,9,11,13-14,16H2,1-2H3,(H,31,34)/t20-,23+/m1/s1
InChIKeySDCFEWGPZJQLBA-OFNKIYASSA-N
XLogP4.05
TPSA99.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[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-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166529682) is (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NCc3ccc(-c4ncccc4F)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is SDCFEWGPZJQLBA-OFNKIYASSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-17(2)21-15-33-35-25(12-24(34-27(21)35)31-14-20-9-11-29-16-23(20)36)32-13-18-5-7-19(8-6-18)26-22(28)4-3-10-30-26/h3-8,10,12,15,17,20,23,29,32,36H,9,11,13-14,16H2,1-2H3,(H,31,34)/t20-,23+/m1/s1.
What are the key properties of (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 489.60 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 (3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166529682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).