[5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C21H28ClN7O — CID 10252084

IUPAC[5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCN(C)c1ccnc(NC2CCN(c3ncc(C(=O)N4CCCC4)cc3Cl)CC2)n1
InChIInChI=1S/C21H28ClN7O/c1-27(2)18-5-8-23-21(26-18)25-16-6-11-28(12-7-16)19-17(22)13-15(14-24-19)20(30)29-9-3-4-10-29/h5,8,13-14,16H,3-4,6-7,9-12H2,1-2H3,(H,23,25,26)
InChIKeyBNHSBZHSJCODJX-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.91
Rot. Bonds5

About [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 10252084) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID10252084
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC Name[5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCN(C)c1ccnc(NC2CCN(c3ncc(C(=O)N4CCCC4)cc3Cl)CC2)n1
InChIInChI=1S/C21H28ClN7O/c1-27(2)18-5-8-23-21(26-18)25-16-6-11-28(12-7-16)19-17(22)13-15(14-24-19)20(30)29-9-3-4-10-29/h5,8,13-14,16H,3-4,6-7,9-12H2,1-2H3,(H,23,25,26)
InChIKeyBNHSBZHSJCODJX-UHFFFAOYSA-N
XLogP2.91
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-chloro-6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271248
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 133295403
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
[5-chloro-6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270898
[5-chloro-6-[4-[(6-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 10319071
[5-chloro-6-(cyclopentylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270710
2-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexan-1-ol
CID 133383721
5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 138387802
tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 133293163
[5-chloro-6-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270949
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 56584912

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 10252084) is [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is CN(C)c1ccnc(NC2CCN(c3ncc(C(=O)N4CCCC4)cc3Cl)CC2)n1.
What is the InChIKey of [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is BNHSBZHSJCODJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O/c1-27(2)18-5-8-23-21(26-18)25-16-6-11-28(12-7-16)19-17(22)13-15(14-24-19)20(30)29-9-3-4-10-29/h5,8,13-14,16H,3-4,6-7,9-12H2,1-2H3,(H,23,25,26).
What are the key properties of [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 429.96 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 10252084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).