4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H39N7O2 — CID 134426640

IUPAC4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESC/N=C(/C1=C(N)CCc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc21)C(C)(C)C
InChIInChI=1S/C28H39N7O2/c1-28(2,3)25(30-4)23-20(29)9-7-18-16-31-27(34-24(18)23)33-21-10-8-17(15-22(21)37-6)26(36)32-19-11-13-35(5)14-12-19/h8,10,15-16,19H,7,9,11-14,29H2,1-6H3,(H,32,36)(H,31,33,34)/b30-25-
InChIKeyUAGQXFCEXHTMDL-JVCXMKTPSA-N
MW505.67 g/mol
LogP3.79
Rot. Bonds6

About 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 134426640) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID134426640
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC Name4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESC/N=C(/C1=C(N)CCc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc21)C(C)(C)C
InChIInChI=1S/C28H39N7O2/c1-28(2,3)25(30-4)23-20(29)9-7-18-16-31-27(34-24(18)23)33-21-10-8-17(15-22(21)37-6)26(36)32-19-11-13-35(5)14-12-19/h8,10,15-16,19H,7,9,11-14,29H2,1-6H3,(H,32,36)(H,31,33,34)/b30-25-
InChIKeyUAGQXFCEXHTMDL-JVCXMKTPSA-N
XLogP3.79
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67203280
4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide
CID 126514117
CID 89070558
CID 89070558
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
4-tert-butyl-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 155022118
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 123549057
3-methoxy-4-[[4-[[(1S,2S)-2-(3-methoxy-2-oxopropyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58200983
4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 129046572
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785

Frequently Asked Questions

What is the IUPAC name of 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 134426640) is 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is C/N=C(/C1=C(N)CCc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc21)C(C)(C)C.
What is the InChIKey of 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is UAGQXFCEXHTMDL-JVCXMKTPSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-28(2,3)25(30-4)23-20(29)9-7-18-16-31-27(34-24(18)23)33-21-10-8-17(15-22(21)37-6)26(36)32-19-11-13-35(5)14-12-19/h8,10,15-16,19H,7,9,11-14,29H2,1-6H3,(H,32,36)(H,31,33,34)/b30-25-.
What are the key properties of 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 505.67 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134426640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).