4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C29H39BrN6O2 — CID 159817315

IUPAC4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(Br)c(C[C@@H]4CCC[C@@H]4C(=O)NC4(C)CC4)n3)cc2)CC1
InChIInChI=1S/C29H39BrN6O2/c1-29(13-14-29)34-26(37)23-6-4-5-20(23)17-25-24(30)18-31-28(33-25)32-21-9-7-19(8-10-21)27(38)36(3)22-11-15-35(2)16-12-22/h7-10,18,20,22-23H,4-6,11-17H2,1-3H3,(H,34,37)(H,31,32,33)/t20-,23-/m0/s1
InChIKeySUMSPQQLOBDKQQ-REWPJTCUSA-N
MW583.58 g/mol
LogP4.78
Rot. Bonds8

About 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 159817315) has the molecular formula C29H39BrN6O2 and a molecular weight of 583.58 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID159817315
Molecular FormulaC29H39BrN6O2
Molecular Weight583.58 g/mol
Exact Mass582.23
IUPAC Name4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(Br)c(C[C@@H]4CCC[C@@H]4C(=O)NC4(C)CC4)n3)cc2)CC1
InChIInChI=1S/C29H39BrN6O2/c1-29(13-14-29)34-26(37)23-6-4-5-20(23)17-25-24(30)18-31-28(33-25)32-21-9-7-19(8-10-21)27(38)36(3)22-11-15-35(2)16-12-22/h7-10,18,20,22-23H,4-6,11-17H2,1-3H3,(H,34,37)(H,31,32,33)/t20-,23-/m0/s1
InChIKeySUMSPQQLOBDKQQ-REWPJTCUSA-N
XLogP4.78
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158788863
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide
CID 158215428
4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159941767
4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157080121
4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159491664
4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157179899
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157080122
4-[[4-[[(1S,2S)-2-(2,2-difluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(ethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(piperidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157343810
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-propan-2-yloxybenzamide
CID 158138707
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide
CID 158138705
trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464659
trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464693

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 159817315) is 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(Br)c(C[C@@H]4CCC[C@@H]4C(=O)NC4(C)CC4)n3)cc2)CC1.
What is the InChIKey of 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is SUMSPQQLOBDKQQ-REWPJTCUSA-N. The full InChI is InChI=1S/C29H39BrN6O2/c1-29(13-14-29)34-26(37)23-6-4-5-20(23)17-25-24(30)18-31-28(33-25)32-21-9-7-19(8-10-21)27(38)36(3)22-11-15-35(2)16-12-22/h7-10,18,20,22-23H,4-6,11-17H2,1-3H3,(H,34,37)(H,31,32,33)/t20-,23-/m0/s1.
What are the key properties of 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 583.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 159817315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).