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

C27H31FN6O — CID 167260006

IUPAC(3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCCc1cnn2c(NCc3ccc(-c4ccccc4)cc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C27H31FN6O/c1-2-18-16-32-34-26(13-25(33-27(18)34)30-15-22-10-11-29-17-24(22)35)31-14-21-9-8-20(12-23(21)28)19-6-4-3-5-7-19/h3-9,12-13,16,22,24,29,31,35H,2,10-11,14-15,17H2,1H3,(H,30,33)/t22-,24+/m1/s1
InChIKeyYUBVKTOENBVBLZ-VWNXMTODSA-N
MW474.58 g/mol
LogP4.09
Rot. Bonds8

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

(3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 167260006) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)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-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID167260006
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name(3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCCc1cnn2c(NCc3ccc(-c4ccccc4)cc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C27H31FN6O/c1-2-18-16-32-34-26(13-25(33-27(18)34)30-15-22-10-11-29-17-24(22)35)31-14-21-9-8-20(12-23(21)28)19-6-4-3-5-7-19/h3-9,12-13,16,22,24,29,31,35H,2,10-11,14-15,17H2,1H3,(H,30,33)/t22-,24+/m1/s1
InChIKeyYUBVKTOENBVBLZ-VWNXMTODSA-N
XLogP4.09
TPSA86.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 167260006) is (3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CCc1cnn2c(NCc3ccc(-c4ccccc4)cc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is YUBVKTOENBVBLZ-VWNXMTODSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-2-18-16-32-34-26(13-25(33-27(18)34)30-15-22-10-11-29-17-24(22)35)31-14-21-9-8-20(12-23(21)28)19-6-4-3-5-7-19/h3-9,12-13,16,22,24,29,31,35H,2,10-11,14-15,17H2,1H3,(H,30,33)/t22-,24+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 474.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[3-ethyl-7-[(2-fluoro-4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 167260006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).