N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide

C23H30ClN7O2 — CID 171627358

IUPACN-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)C1
InChIInChI=1S/C23H30ClN7O2/c1-2-3-8-26-22(33)16-6-4-9-30(15-16)21-19(24)14-27-23(29-21)28-17-11-18(13-25-12-17)31-10-5-7-20(31)32/h11-14,16H,2-10,15H2,1H3,(H,26,33)(H,27,28,29)
InChIKeyCGPSAYWWLPPIMH-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.53
Rot. Bonds8

About N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide

N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 171627358) has the molecular formula C23H30ClN7O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID171627358
Molecular FormulaC23H30ClN7O2
Molecular Weight471.99 g/mol
Exact Mass471.21
IUPAC NameN-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)C1
InChIInChI=1S/C23H30ClN7O2/c1-2-3-8-26-22(33)16-6-4-9-30(15-16)21-19(24)14-27-23(29-21)28-17-11-18(13-25-12-17)31-10-5-7-20(31)32/h11-14,16H,2-10,15H2,1H3,(H,26,33)(H,27,28,29)
InChIKeyCGPSAYWWLPPIMH-UHFFFAOYSA-N
XLogP3.53
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-[[5-chloro-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626848
1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627124
1-[5-[[5-chloro-4-(1-cyclopentylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627453
(3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073730
N-butyl-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 49431629
N-butyl-1-(6-methylquinazolin-4-yl)piperidine-3-carboxamide
CID 133278233
(3R)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069769
(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069770
(3R)-1-(3-chloro-5-cyano-2-pyridinyl)-N-ethylpiperidine-3-carboxamide
CID 95286679
(3R)-1-(2,3-diethylpyrido[2,3-b]pyrazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 95100994
N-butyl-1-[3-(methanesulfonamido)-2-pyridinyl]piperidine-3-carboxamide
CID 50842301
(3S)-N-butyl-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 93070814

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide (CID 171627358) is N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)C1.
What is the InChIKey of N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is CGPSAYWWLPPIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O2/c1-2-3-8-26-22(33)16-6-4-9-30(15-16)21-19(24)14-27-23(29-21)28-17-11-18(13-25-12-17)31-10-5-7-20(31)32/h11-14,16H,2-10,15H2,1H3,(H,26,33)(H,27,28,29).
What are the key properties of N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide?
N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 171627358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).