1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide

C28H39BrN6O3 — CID 23648341

IUPAC1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(c3ncc(Br)cn3)CC2)cc1
InChIInChI=1S/C28H39BrN6O3/c1-38-24-9-7-23(8-10-24)30-13-14-31-27(37)25(17-20-5-3-2-4-6-20)34-26(36)21-11-15-35(16-12-21)28-32-18-22(29)19-33-28/h7-10,18-21,25,30H,2-6,11-17H2,1H3,(H,31,37)(H,34,36)/t25-/m0/s1
InChIKeyMCBHNRRDKDEYCE-VWLOTQADSA-N
MW587.56 g/mol
LogP4.15
Rot. Bonds11

About 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide

1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 23648341) has the molecular formula C28H39BrN6O3 and a molecular weight of 587.56 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID23648341
Molecular FormulaC28H39BrN6O3
Molecular Weight587.56 g/mol
Exact Mass586.23
IUPAC Name1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(c3ncc(Br)cn3)CC2)cc1
InChIInChI=1S/C28H39BrN6O3/c1-38-24-9-7-23(8-10-24)30-13-14-31-27(37)25(17-20-5-3-2-4-6-20)34-26(36)21-11-15-35(16-12-21)28-32-18-22(29)19-33-28/h7-10,18-21,25,30H,2-6,11-17H2,1H3,(H,31,37)(H,34,36)/t25-/m0/s1
InChIKeyMCBHNRRDKDEYCE-VWLOTQADSA-N
XLogP4.15
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.56
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-{[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]formamido}-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648342
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (4-methoxy-phenyl)-amide
CID 3221265
(4-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 10786891
2-(4-Methoxyanilino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one
CID 45379346
N-[3-[[5-bromo-2-(4-ethoxyanilino)pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CID 145971034
N-(4-phenoxyphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 647007
N-(4-phenoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 652265
6-(3,5-Difluorophenyl)-2-(ethylamino)-8-(4-methoxyphenyl)pteridin-7-one
CID 3233173
2-(Ethylamino)-8-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)pteridin-7-one
CID 3233222
8-(4-Methoxyphenyl)-6-phenyl-2-piperazin-1-ylpteridin-7-one
CID 3233475
2-(Ethylamino)-8-(4-methoxyphenyl)-6-(2-phenylethyl)pteridin-7-one
CID 3233615
2-(Dimethylamino)-8-(4-methoxyphenyl)-6-(2-phenylethyl)pteridin-7-one
CID 3233754

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 23648341) is 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(c3ncc(Br)cn3)CC2)cc1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is MCBHNRRDKDEYCE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39BrN6O3/c1-38-24-9-7-23(8-10-24)30-13-14-31-27(37)25(17-20-5-3-2-4-6-20)34-26(36)21-11-15-35(16-12-21)28-32-18-22(29)19-33-28/h7-10,18-21,25,30H,2-6,11-17H2,1H3,(H,31,37)(H,34,36)/t25-/m0/s1.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide?
1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 587.56 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 23648341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).