tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde

C34H49N7O7 — CID 170585574

IUPACtert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde
SMILESCNc1ccc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cc1C.CO.COCCOCC=O
InChIInChI=1S/C28H35N7O3.C5H10O3.CH4O/c1-17-13-20(7-8-21(17)29-6)32-26-31-14-19-9-10-34(16-22(19)33-26)23-15-30-25-24(18(23)2)35(11-12-37-25)27(36)38-28(3,4)5;1-7-4-5-8-3-2-6;1-2/h7-8,13-15,29H,9-12,16H2,1-6H3,(H,31,32,33);2H,3-5H2,1H3;2H,1H3
InChIKeyGEDHZSNGAPWKRO-UHFFFAOYSA-N
MW667.81 g/mol
LogP4.43
Rot. Bonds9

About tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde

tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde (PubChem CID 170585574) has the molecular formula C34H49N7O7 and a molecular weight of 667.81 g/mol. Its IUPAC name is tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde.

Molecular Properties

Compound Nametert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde
PubChem CID170585574
Molecular FormulaC34H49N7O7
Molecular Weight667.81 g/mol
Exact Mass667.37
IUPAC Nametert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde
SMILESCNc1ccc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cc1C.CO.COCCOCC=O
InChIInChI=1S/C28H35N7O3.C5H10O3.CH4O/c1-17-13-20(7-8-21(17)29-6)32-26-31-14-19-9-10-34(16-22(19)33-26)23-15-30-25-24(18(23)2)35(11-12-37-25)27(36)38-28(3,4)5;1-7-4-5-8-3-2-6;1-2/h7-8,13-15,29H,9-12,16H2,1-6H3,(H,31,32,33);2H,3-5H2,1H3;2H,1H3
InChIKeyGEDHZSNGAPWKRO-UHFFFAOYSA-N
XLogP4.43
TPSA160.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 8-methyl-7-[2-[3-methyl-4-[(2-pyrrolidin-1-ylacetyl)amino]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324730
tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324764
2-methyl-4-[[7-[8-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoic acid
CID 170324300
tert-butyl 7-[2-[4-(2-methoxy-2-oxoethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324776
tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324749
tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324158
tert-butyl 8-methyl-7-[2-[4-(4-methylpiperazin-1-yl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324402
4-[[7-[8-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-2-methylbenzoic acid
CID 170324925
tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170681410
tert-butyl 7-[2-[4-(imidazol-1-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324521
tert-butyl 7-[2-[[6-[[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-methyl-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170681406
tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde?
The IUPAC name of tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde (CID 170585574) is tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde.
What is the SMILES notation for tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde?
The canonical SMILES for tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde is CNc1ccc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cc1C.CO.COCCOCC=O.
What is the InChIKey of tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde?
The InChIKey is GEDHZSNGAPWKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3.C5H10O3.CH4O/c1-17-13-20(7-8-21(17)29-6)32-26-31-14-19-9-10-34(16-22(19)33-26)23-15-30-25-24(18(23)2)35(11-12-37-25)27(36)38-28(3,4)5;1-7-4-5-8-3-2-6;1-2/h7-8,13-15,29H,9-12,16H2,1-6H3,(H,31,32,33);2H,3-5H2,1H3;2H,1H3.
What are the key properties of tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde?
tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde has a molecular weight of 667.81 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde is sourced from PubChem (CID 170585574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).