4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane

C28H36N6O2 — CID 158828614

IUPAC4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane
SMILESC.CC(C)c1cnc(Nc2ccc(C(=O)N(C)c3ccccc3)cc2)nc1N[C@@H]1CCC[C@@H]1C(N)=O
InChIInChI=1S/C27H32N6O2.CH4/c1-17(2)22-16-29-27(32-25(22)31-23-11-7-10-21(23)24(28)34)30-19-14-12-18(13-15-19)26(35)33(3)20-8-5-4-6-9-20;/h4-6,8-9,12-17,21,23H,7,10-11H2,1-3H3,(H2,28,34)(H2,29,30,31,32);1H4/t21-,23+;/m0./s1
InChIKeyIWTOISZUPNNKIO-ITOBZAKTSA-N
MW488.64 g/mol
LogP5.32
Rot. Bonds8

About 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane

4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane (PubChem CID 158828614) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane.

Molecular Properties

Compound Name4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane
PubChem CID158828614
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane
SMILESC.CC(C)c1cnc(Nc2ccc(C(=O)N(C)c3ccccc3)cc2)nc1N[C@@H]1CCC[C@@H]1C(N)=O
InChIInChI=1S/C27H32N6O2.CH4/c1-17(2)22-16-29-27(32-25(22)31-23-11-7-10-21(23)24(28)34)30-19-14-12-18(13-15-19)26(35)33(3)20-8-5-4-6-9-20;/h4-6,8-9,12-17,21,23H,7,10-11H2,1-3H3,(H2,28,34)(H2,29,30,31,32);1H4/t21-,23+;/m0./s1
InChIKeyIWTOISZUPNNKIO-ITOBZAKTSA-N
XLogP5.32
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[[(1S,2S)-2-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide
CID 58464612
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid
CID 58809888
2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494697
2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494700
cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58809825
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381833
methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158425485
CID 89383843
CID 89383843
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58809868
cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381852
cis-(1R,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1R,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 157393807
4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
CID 44563101

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane?
The IUPAC name of 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane (CID 158828614) is 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane.
What is the SMILES notation for 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane?
The canonical SMILES for 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane is C.CC(C)c1cnc(Nc2ccc(C(=O)N(C)c3ccccc3)cc2)nc1N[C@@H]1CCC[C@@H]1C(N)=O.
What is the InChIKey of 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane?
The InChIKey is IWTOISZUPNNKIO-ITOBZAKTSA-N. The full InChI is InChI=1S/C27H32N6O2.CH4/c1-17(2)22-16-29-27(32-25(22)31-23-11-7-10-21(23)24(28)34)30-19-14-12-18(13-15-19)26(35)33(3)20-8-5-4-6-9-20;/h4-6,8-9,12-17,21,23H,7,10-11H2,1-3H3,(H2,28,34)(H2,29,30,31,32);1H4/t21-,23+;/m0./s1.
What are the key properties of 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane?
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane has a molecular weight of 488.64 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane is sourced from PubChem (CID 158828614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).