[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol

C24H23ClF2N6O — CID 138646400

IUPAC[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol
SMILESOC(c1ccc(F)cc1)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C24H23ClF2N6O/c25-15-9-18-19(12-30-21(18)28-10-15)22-31-13-20(27)23(32-22)29-11-17-3-1-2-8-33(17)24(34)14-4-6-16(26)7-5-14/h4-7,9-10,12-13,17,24,34H,1-3,8,11H2,(H,28,30)(H,29,31,32)/t17-,24?/m1/s1
InChIKeyQAAANOSYJYUAQX-BPNWFJGMSA-N
MW484.94 g/mol
LogP4.91
Rot. Bonds6

About [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol

[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol (PubChem CID 138646400) has the molecular formula C24H23ClF2N6O and a molecular weight of 484.94 g/mol. Its IUPAC name is [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol
PubChem CID138646400
Molecular FormulaC24H23ClF2N6O
Molecular Weight484.94 g/mol
Exact Mass484.16
IUPAC Name[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol
SMILESOC(c1ccc(F)cc1)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C24H23ClF2N6O/c25-15-9-18-19(12-30-21(18)28-10-15)22-31-13-20(27)23(32-22)29-11-17-3-1-2-8-33(17)24(34)14-4-6-16(26)7-5-14/h4-7,9-10,12-13,17,24,34H,1-3,8,11H2,(H,28,30)(H,29,31,32)/t17-,24?/m1/s1
InChIKeyQAAANOSYJYUAQX-BPNWFJGMSA-N
XLogP4.91
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol with MolForge

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Related Compounds

[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol
CID 135244558
(2S)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90161910
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine
CID 135244557
[2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanol
CID 135244591
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
CID 67285493
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(4-methylmorpholin-3-yl)methyl]pyrimidin-4-amine
CID 126685906
2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanol
CID 67285971
1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 158806838
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen
CID 159172860
(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
CID 134361207
N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine
CID 135244567
2-[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetaldehyde
CID 138627779

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol?
The IUPAC name of [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol (CID 138646400) is [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol is OC(c1ccc(F)cc1)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol?
The InChIKey is QAAANOSYJYUAQX-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H23ClF2N6O/c25-15-9-18-19(12-30-21(18)28-10-15)22-31-13-20(27)23(32-22)29-11-17-3-1-2-8-33(17)24(34)14-4-6-16(26)7-5-14/h4-7,9-10,12-13,17,24,34H,1-3,8,11H2,(H,28,30)(H,29,31,32)/t17-,24?/m1/s1.
What are the key properties of [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol?
[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol has a molecular weight of 484.94 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 138646400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).