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

C27H29ClN6O5 — CID 170324925

IUPAC4-[[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
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2Cl)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1C(=O)O
InChIInChI=1S/C27H29ClN6O5/c1-15-11-17(5-6-18(15)24(35)36)31-25-30-12-16-7-8-33(14-19(16)32-25)20-13-29-23-22(21(20)28)34(9-10-38-23)26(37)39-27(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3,(H,35,36)(H,30,31,32)
InChIKeyGCBVOEYHOWAFIX-UHFFFAOYSA-N
MW553.02 g/mol
LogP4.97
Rot. Bonds4

About 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

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 (PubChem CID 170324925) has the molecular formula C27H29ClN6O5 and a molecular weight of 553.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID170324925
Molecular FormulaC27H29ClN6O5
Molecular Weight553.02 g/mol
Exact Mass552.19
IUPAC Name4-[[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
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2Cl)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1C(=O)O
InChIInChI=1S/C27H29ClN6O5/c1-15-11-17(5-6-18(15)24(35)36)31-25-30-12-16-7-8-33(14-19(16)32-25)20-13-29-23-22(21(20)28)34(9-10-38-23)26(37)39-27(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3,(H,35,36)(H,30,31,32)
InChIKeyGCBVOEYHOWAFIX-UHFFFAOYSA-N
XLogP4.97
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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

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-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
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 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
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 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 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
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-[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-(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-[[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2Cl)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is GCBVOEYHOWAFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O5/c1-15-11-17(5-6-18(15)24(35)36)31-25-30-12-16-7-8-33(14-19(16)32-25)20-13-29-23-22(21(20)28)34(9-10-38-23)26(37)39-27(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3,(H,35,36)(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 553.02 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170324925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).