4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide

C24H37N7O — CID 59913203

IUPAC4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCN(C(C)C)C2)cc(N(C)CC(C)C)n1
InChIInChI=1S/C24H37N7O/c1-15(2)13-30(6)22-12-21(26-19-9-10-31(14-19)16(3)4)28-24(29-22)27-20-11-18(23(25)32)8-7-17(20)5/h7-8,11-12,15-16,19H,9-10,13-14H2,1-6H3,(H2,25,32)(H2,26,27,28,29)/t19-/m0/s1
InChIKeyZMXHDNDNGICCMF-IBGZPJMESA-N
MW439.61 g/mol
LogP3.61
Rot. Bonds9

About 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide

4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide (PubChem CID 59913203) has the molecular formula C24H37N7O and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide
PubChem CID59913203
Molecular FormulaC24H37N7O
Molecular Weight439.61 g/mol
Exact Mass439.31
IUPAC Name4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCN(C(C)C)C2)cc(N(C)CC(C)C)n1
InChIInChI=1S/C24H37N7O/c1-15(2)13-30(6)22-12-21(26-19-9-10-31(14-19)16(3)4)28-24(29-22)27-20-11-18(23(25)32)8-7-17(20)5/h7-8,11-12,15-16,19H,9-10,13-14H2,1-6H3,(H2,25,32)(H2,26,27,28,29)/t19-/m0/s1
InChIKeyZMXHDNDNGICCMF-IBGZPJMESA-N
XLogP3.61
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-2-(methylamino)pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 9822906
3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 10163686
3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 11508356
3-{[5-cyano-6-(propylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11522952
3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 11567137
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11617560
3-({2-amino-5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 11654144
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018
2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
3-{[5-cyano-6-(methylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11587673
N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide
CID 22478790
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027679

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide (CID 59913203) is 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide is Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCN(C(C)C)C2)cc(N(C)CC(C)C)n1.
What is the InChIKey of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZMXHDNDNGICCMF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N7O/c1-15(2)13-30(6)22-12-21(26-19-9-10-31(14-19)16(3)4)28-24(29-22)27-20-11-18(23(25)32)8-7-17(20)5/h7-8,11-12,15-16,19H,9-10,13-14H2,1-6H3,(H2,25,32)(H2,26,27,28,29)/t19-/m0/s1.
What are the key properties of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide?
4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 439.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59913203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).