2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

C20H30N6O — CID 56968326

IUPAC2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESCC1CCC(NCC(=O)N2CCC[C@H](Nc3ncnc4[nH]ccc34)C2)CC1
InChIInChI=1S/C20H30N6O/c1-14-4-6-15(7-5-14)22-11-18(27)26-10-2-3-16(12-26)25-20-17-8-9-21-19(17)23-13-24-20/h8-9,13-16,22H,2-7,10-12H2,1H3,(H2,21,23,24,25)/t14?,15?,16-/m0/s1
InChIKeyXHNHADDRKVFWSV-GPANFISMSA-N
MW370.50 g/mol
LogP2.53
Rot. Bonds5

About 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 56968326) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
PubChem CID56968326
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESCC1CCC(NCC(=O)N2CCC[C@H](Nc3ncnc4[nH]ccc34)C2)CC1
InChIInChI=1S/C20H30N6O/c1-14-4-6-15(7-5-14)22-11-18(27)26-10-2-3-16(12-26)25-20-17-8-9-21-19(17)23-13-24-20/h8-9,13-16,22H,2-7,10-12H2,1H3,(H2,21,23,24,25)/t14?,15?,16-/m0/s1
InChIKeyXHNHADDRKVFWSV-GPANFISMSA-N
XLogP2.53
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158351651
2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906701
2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 123213176
(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
CID 118115901
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 118115718
1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
2-(cyclopropylamino)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 93300981
2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158993921
N-[(3R,5S)-5-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118115879
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (CID 56968326) is 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is CC1CCC(NCC(=O)N2CCC[C@H](Nc3ncnc4[nH]ccc34)C2)CC1.
What is the InChIKey of 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The InChIKey is XHNHADDRKVFWSV-GPANFISMSA-N. The full InChI is InChI=1S/C20H30N6O/c1-14-4-6-15(7-5-14)22-11-18(27)26-10-2-3-16(12-26)25-20-17-8-9-21-19(17)23-13-24-20/h8-9,13-16,22H,2-7,10-12H2,1H3,(H2,21,23,24,25)/t14?,15?,16-/m0/s1.
What are the key properties of 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 370.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 56968326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).