[4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone

C28H30N6O2 — CID 156640697

IUPAC[4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESC=C1Nc2ccc(C(=O)N3CCC(N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4)CC3)cc2O1
InChIInChI=1S/C28H30N6O2/c1-17-10-18(2)12-22(11-17)31-28-29-14-21-15-34(16-25(21)32-28)23-6-8-33(9-7-23)27(35)20-4-5-24-26(13-20)36-19(3)30-24/h4-5,10-14,23,30H,3,6-9,15-16H2,1-2H3,(H,29,31,32)
InChIKeyAHSJMYBMCDIFBK-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.73
Rot. Bonds4

About [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone

[4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 156640697) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID156640697
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name[4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESC=C1Nc2ccc(C(=O)N3CCC(N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4)CC3)cc2O1
InChIInChI=1S/C28H30N6O2/c1-17-10-18(2)12-22(11-17)31-28-29-14-21-15-34(16-25(21)32-28)23-6-8-33(9-7-23)27(35)20-4-5-24-26(13-20)36-19(3)30-24/h4-5,10-14,23,30H,3,6-9,15-16H2,1-2H3,(H,29,31,32)
InChIKeyAHSJMYBMCDIFBK-UHFFFAOYSA-N
XLogP4.73
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone with MolForge

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Related Compounds

(3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone
CID 156640824
4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide
CID 156640908
6-[1-[1-(2,3-dihydro-1H-benzotriazol-5-yl)ethenyl]azetidin-3-yl]-N-(5-methyl-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-amine
CID 156640888
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 118684126
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
[4-(azepan-1-yl)piperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110667059
tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen
CID 156640875
1-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 26395456
[6-(cyclopropylamino)-3-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 56742496
[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 67037200
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714
3,4-dihydro-1H-isoquinolin-2-yl-[6-(3,5-dimethylanilino)-3-pyridinyl]methanone
CID 109158434

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 156640697) is [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone is C=C1Nc2ccc(C(=O)N3CCC(N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4)CC3)cc2O1.
What is the InChIKey of [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is AHSJMYBMCDIFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-17-10-18(2)12-22(11-17)31-28-29-14-21-15-34(16-25(21)32-28)23-6-8-33(9-7-23)27(35)20-4-5-24-26(13-20)36-19(3)30-24/h4-5,10-14,23,30H,3,6-9,15-16H2,1-2H3,(H,29,31,32).
What are the key properties of [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone?
[4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 482.59 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidin-1-yl]-(2-methylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 156640697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).