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

C26H30N6O3 — CID 137400967

IUPAC4-[[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
SMILESCc1cc(C(=O)NC2CCOCC2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C26H30N6O3/c1-16-11-17(24(34)30-19-6-9-35-10-7-19)3-4-21(16)31-25-27-8-5-22(32-25)18-12-20-23(28-13-18)29-14-26(20,2)15-33/h3-5,8,11-13,19,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)
InChIKeyVOABXBHWDQLCCK-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.17
Rot. Bonds6

About 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

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 (PubChem CID 137400967) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID137400967
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name4-[[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
SMILESCc1cc(C(=O)NC2CCOCC2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C26H30N6O3/c1-16-11-17(24(34)30-19-6-9-35-10-7-19)3-4-21(16)31-25-27-8-5-22(32-25)18-12-20-23(28-13-18)29-14-26(20,2)15-33/h3-5,8,11-13,19,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)
InChIKeyVOABXBHWDQLCCK-UHFFFAOYSA-N
XLogP3.17
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[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-(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-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 137400149
tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
CID 137399332
[5-[2-[2-methoxy-4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 137400450
5-[[4-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxolan-3-yl)benzamide
CID 147358618
[5-[2-[5-chloro-4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
CID 156532320
5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide
CID 130268435
1-[2-chloro-4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-5-methoxyphenyl]pyrrolidin-3-ol
CID 137400503
(3R)-5-[2-[(1-ethyl-5-morpholin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145427798
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[2-methyl-4-(oxolan-2-ylmethoxy)pyrimidin-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 130268710
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)NC2CCOCC2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of 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?
The InChIKey is VOABXBHWDQLCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16-11-17(24(34)30-19-6-9-35-10-7-19)3-4-21(16)31-25-27-8-5-22(32-25)18-12-20-23(28-13-18)29-14-26(20,2)15-33/h3-5,8,11-13,19,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32).
What are the key properties of 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?
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 has a molecular weight of 474.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137400967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).