1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone

C19H20ClN5O — CID 162662638

IUPAC1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone
SMILESCC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIInChI=1S/C19H20ClN5O/c1-11(26)13-5-2-6-14-15(9-22-17(13)14)18-16(20)10-23-19(25-18)24-12-4-3-7-21-8-12/h2,5-6,9-10,12,21-22H,3-4,7-8H2,1H3,(H,23,24,25)/t12-/m0/s1
InChIKeyRPWBQONKJLUMGK-LBPRGKRZSA-N
MW369.86 g/mol
LogP3.64
Rot. Bonds4

About 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone

1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone (PubChem CID 162662638) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone
PubChem CID162662638
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone
SMILESCC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIInChI=1S/C19H20ClN5O/c1-11(26)13-5-2-6-14-15(9-22-17(13)14)18-16(20)10-23-19(25-18)24-12-4-3-7-21-8-12/h2,5-6,9-10,12,21-22H,3-4,7-8H2,1H3,(H,23,24,25)/t12-/m0/s1
InChIKeyRPWBQONKJLUMGK-LBPRGKRZSA-N
XLogP3.64
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone with MolForge

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Related Compounds

N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide;hydrochloride
CID 118418007
5-chloro-N-[(3S)-piperidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 162673234
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069
(3R)-N-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 129306125
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
CID 175858881
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one
CID 135255749
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide
CID 134560380
1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
CID 161183522

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone?
The IUPAC name of 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone (CID 162662638) is 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone.
What is the SMILES notation for 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone?
The canonical SMILES for 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone is CC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12.
What is the InChIKey of 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone?
The InChIKey is RPWBQONKJLUMGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-11(26)13-5-2-6-14-15(9-22-17(13)14)18-16(20)10-23-19(25-18)24-12-4-3-7-21-8-12/h2,5-6,9-10,12,21-22H,3-4,7-8H2,1H3,(H,23,24,25)/t12-/m0/s1.
What are the key properties of 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone?
1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone has a molecular weight of 369.86 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone is sourced from PubChem (CID 162662638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).