8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C31H36N8O5 — CID 170324440

IUPAC8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(N6CCOCC6)C5)cc4)nc3C2)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C31H36N8O5/c1-20-26(16-32-29-28(20)39(31(41)42)10-13-44-29)37-7-6-22-15-33-30(35-25(22)19-37)34-23-4-2-21(3-5-23)14-27(40)38-17-24(18-38)36-8-11-43-12-9-36/h2-5,15-16,24H,6-14,17-19H2,1H3,(H,41,42)(H,33,34,35)
InChIKeyQIHMNKJKFBOEOK-UHFFFAOYSA-N
MW600.68 g/mol
LogP2.45
Rot. Bonds6

About 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 170324440) has the molecular formula C31H36N8O5 and a molecular weight of 600.68 g/mol. Its IUPAC name is 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

Compound Name8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
PubChem CID170324440
Molecular FormulaC31H36N8O5
Molecular Weight600.68 g/mol
Exact Mass600.28
IUPAC Name8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(N6CCOCC6)C5)cc4)nc3C2)cnc2c1N(C(=O)O)CCO2
InChIInChI=1S/C31H36N8O5/c1-20-26(16-32-29-28(20)39(31(41)42)10-13-44-29)37-7-6-22-15-33-30(35-25(22)19-37)34-23-4-2-21(3-5-23)14-27(40)38-17-24(18-38)36-8-11-43-12-9-36/h2-5,15-16,24H,6-14,17-19H2,1H3,(H,41,42)(H,33,34,35)
InChIKeyQIHMNKJKFBOEOK-UHFFFAOYSA-N
XLogP2.45
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-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 177363761
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
3-[4-[4-[1-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]azetidin-3-yl]piperazin-1-yl]phenoxy]piperidine-2,6-dione
CID 177363611
tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]azetidin-3-yl]piperazin-1-yl]-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 177363568
tert-butyl 7-[2-[4-[2-[4-[1-[3-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]piperazin-1-yl]-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 177364430
tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-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 177362350
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 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-[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-(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
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-[4-[3-ethyl-4-(2-methylpropanoyl)phenyl]piperazin-1-yl]-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;7,8-dimethylnon-8-en-4-one
CID 177364555

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The IUPAC name of 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 170324440) is 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.
What is the SMILES notation for 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The canonical SMILES for 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(N6CCOCC6)C5)cc4)nc3C2)cnc2c1N(C(=O)O)CCO2.
What is the InChIKey of 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The InChIKey is QIHMNKJKFBOEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O5/c1-20-26(16-32-29-28(20)39(31(41)42)10-13-44-29)37-7-6-22-15-33-30(35-25(22)19-37)34-23-4-2-21(3-5-23)14-27(40)38-17-24(18-38)36-8-11-43-12-9-36/h2-5,15-16,24H,6-14,17-19H2,1H3,(H,41,42)(H,33,34,35).
What are the key properties of 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 600.68 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 170324440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).