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

C26H26BrClN6O2 — CID 171627287

IUPAC1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide
SMILESO=C(Nc1cncc(Nc2ncc(Cl)c(-c3cccc(C4CC4)c3)n2)c1)C1CCN(C(=O)CBr)CC1
InChIInChI=1S/C26H26BrClN6O2/c27-12-23(35)34-8-6-17(7-9-34)25(36)31-20-11-21(14-29-13-20)32-26-30-15-22(28)24(33-26)19-3-1-2-18(10-19)16-4-5-16/h1-3,10-11,13-17H,4-9,12H2,(H,31,36)(H,30,32,33)
InChIKeyOXVDFEFELPMUEK-UHFFFAOYSA-N
MW569.89 g/mol
LogP5.39
Rot. Bonds7

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

1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 171627287) has the molecular formula C26H26BrClN6O2 and a molecular weight of 569.89 g/mol. Its IUPAC name is 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide
PubChem CID171627287
Molecular FormulaC26H26BrClN6O2
Molecular Weight569.89 g/mol
Exact Mass568.10
IUPAC Name1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide
SMILESO=C(Nc1cncc(Nc2ncc(Cl)c(-c3cccc(C4CC4)c3)n2)c1)C1CCN(C(=O)CBr)CC1
InChIInChI=1S/C26H26BrClN6O2/c27-12-23(35)34-8-6-17(7-9-34)25(36)31-20-11-21(14-29-13-20)32-26-30-15-22(28)24(33-26)19-3-1-2-18(10-19)16-4-5-16/h1-3,10-11,13-17H,4-9,12H2,(H,31,36)(H,30,32,33)
InChIKeyOXVDFEFELPMUEK-UHFFFAOYSA-N
XLogP5.39
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 172590781
N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide
CID 171626873
1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626958
2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one
CID 171626992
methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate
CID 172592335
1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one
CID 171627428
tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 172589871
5-[8-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-8-oxooctoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171626831
2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172591552
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513
N-(5-bromo-3-pyridinyl)-5-chloro-4-(4-chlorophenyl)pyrimidin-2-amine
CID 171627135
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 154987256

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide (CID 171627287) is 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide is O=C(Nc1cncc(Nc2ncc(Cl)c(-c3cccc(C4CC4)c3)n2)c1)C1CCN(C(=O)CBr)CC1.
What is the InChIKey of 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide?
The InChIKey is OXVDFEFELPMUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN6O2/c27-12-23(35)34-8-6-17(7-9-34)25(36)31-20-11-21(14-29-13-20)32-26-30-15-22(28)24(33-26)19-3-1-2-18(10-19)16-4-5-16/h1-3,10-11,13-17H,4-9,12H2,(H,31,36)(H,30,32,33).
What are the key properties of 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide?
1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 569.89 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 171627287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).