[4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone

C26H31N7O — CID 137400149

IUPAC[4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(C)CN3)n1
InChIInChI=1S/C26H31N7O/c1-17-13-18(24(34)33-11-9-32(4)10-12-33)5-6-21(17)30-25-27-8-7-22(31-25)19-14-20-23(28-15-19)29-16-26(20,2)3/h5-8,13-15H,9-12,16H2,1-4H3,(H,28,29)(H,27,30,31)
InChIKeyPBQBBQQWZWQDLG-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.68
Rot. Bonds4

About [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 137400149) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID137400149
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name[4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(C)CN3)n1
InChIInChI=1S/C26H31N7O/c1-17-13-18(24(34)33-11-9-32(4)10-12-33)5-6-21(17)30-25-27-8-7-22(31-25)19-14-20-23(28-15-19)29-16-26(20,2)3/h5-8,13-15H,9-12,16H2,1-4H3,(H,28,29)(H,27,30,31)
InChIKeyPBQBBQQWZWQDLG-UHFFFAOYSA-N
XLogP3.68
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone
CID 137400114
4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methyl-N-(oxan-4-yl)benzamide
CID 137400967
[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302294
[3-methyl-4-(methylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 55163246
(4-cyclopentylpiperazin-1-yl)-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 67214224
1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 68754071
[5-[2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 137400161
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile
CID 158918025
1-[4-[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303170
[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67037234
[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 16665954

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 137400149) is [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(C)CN3)n1.
What is the InChIKey of [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PBQBBQQWZWQDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-17-13-18(24(34)33-11-9-32(4)10-12-33)5-6-21(17)30-25-27-8-7-22(31-25)19-14-20-23(28-15-19)29-16-26(20,2)3/h5-8,13-15H,9-12,16H2,1-4H3,(H,28,29)(H,27,30,31).
What are the key properties of [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 457.58 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 137400149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).