3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

C21H30N6O — CID 67972155

IUPAC3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(NC2CCCC2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H30N6O/c28-21-18(25-15-5-1-2-6-15)8-4-12-27(21)16-7-3-11-26(13-16)20-17-9-10-22-19(17)23-14-24-20/h9-10,14-16,18,25H,1-8,11-13H2,(H,22,23,24)/t16-,18?/m1/s1
InChIKeyQLLCLJBDGRVERV-PYUWXLGESA-N
MW382.51 g/mol
LogP2.45
Rot. Bonds4

About 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (PubChem CID 67972155) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
PubChem CID67972155
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(NC2CCCC2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H30N6O/c28-21-18(25-15-5-1-2-6-15)8-4-12-27(21)16-7-3-11-26(13-16)20-17-9-10-22-19(17)23-14-24-20/h9-10,14-16,18,25H,1-8,11-13H2,(H,22,23,24)/t16-,18?/m1/s1
InChIKeyQLLCLJBDGRVERV-PYUWXLGESA-N
XLogP2.45
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
CID 67034048
4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 131901668
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 139013262
N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanesulfonamide
CID 154582611
4-(2-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 67251949
3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 77441355
(1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912657
4-(3-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 171446154
N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568
4-ethyl-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazole
CID 146084213
1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986380

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The IUPAC name of 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (CID 67972155) is 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The canonical SMILES for 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is O=C1C(NC2CCCC2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The InChIKey is QLLCLJBDGRVERV-PYUWXLGESA-N. The full InChI is InChI=1S/C21H30N6O/c28-21-18(25-15-5-1-2-6-15)8-4-12-27(21)16-7-3-11-26(13-16)20-17-9-10-22-19(17)23-14-24-20/h9-10,14-16,18,25H,1-8,11-13H2,(H,22,23,24)/t16-,18?/m1/s1.
What are the key properties of 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one has a molecular weight of 382.51 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 67972155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).