2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone

C23H27FN6O — CID 148831004

IUPAC2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)N1CCCC1
InChIInChI=1S/C23H27FN6O/c24-19-13-27-23(18-12-26-22-17(18)11-25-14-28-22)29-20(19)9-15-4-3-5-16(8-15)10-21(31)30-6-1-2-7-30/h11-16H,1-10H2,(H,25,26,28)/t15-,16+/m1/s1
InChIKeyOTRHOXLSJHSIKD-CVEARBPZSA-N
MW422.51 g/mol
LogP3.92
Rot. Bonds5

About 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone

2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone (PubChem CID 148831004) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
PubChem CID148831004
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)N1CCCC1
InChIInChI=1S/C23H27FN6O/c24-19-13-27-23(18-12-26-22-17(18)11-25-14-28-22)29-20(19)9-15-4-3-5-16(8-15)10-21(31)30-6-1-2-7-30/h11-16H,1-10H2,(H,25,26,28)/t15-,16+/m1/s1
InChIKeyOTRHOXLSJHSIKD-CVEARBPZSA-N
XLogP3.92
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190257
2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone
CID 160692480
N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 130402586
(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 58964352
3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 58964348
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea
CID 130402577
5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride
CID 158075750
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea
CID 130398365
cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 58964326
2-[(1R,3S)-3-[[5-(1-aminoethenyl)-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3R)-3-methylpyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone;2-[(1R)-3-[[5-ethynyl-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-[(1R,3S)-3-[[5-ethynyl-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone
CID 159933584
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
CID 161466994

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone (CID 148831004) is 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone is O=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)N1CCCC1.
What is the InChIKey of 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OTRHOXLSJHSIKD-CVEARBPZSA-N. The full InChI is InChI=1S/C23H27FN6O/c24-19-13-27-23(18-12-26-22-17(18)11-25-14-28-22)29-20(19)9-15-4-3-5-16(8-15)10-21(31)30-6-1-2-7-30/h11-16H,1-10H2,(H,25,26,28)/t15-,16+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone?
2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 422.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 148831004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).