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

C33H42N8O4 — CID 170324730

IUPACtert-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
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1NC(=O)CN1CCCC1
InChIInChI=1S/C33H42N8O4/c1-21-16-24(8-9-25(21)37-28(42)20-39-11-6-7-12-39)36-31-35-17-23-10-13-40(19-26(23)38-31)27-18-34-30-29(22(27)2)41(14-15-44-30)32(43)45-33(3,4)5/h8-9,16-18H,6-7,10-15,19-20H2,1-5H3,(H,37,42)(H,35,36,38)
InChIKeyGEZWMUQSHJUHFT-UHFFFAOYSA-N
MW614.75 g/mol
LogP4.96
Rot. Bonds6

About 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

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 (PubChem CID 170324730) has the molecular formula C33H42N8O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170324730
Molecular FormulaC33H42N8O4
Molecular Weight614.75 g/mol
Exact Mass614.33
IUPAC Nametert-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
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1NC(=O)CN1CCCC1
InChIInChI=1S/C33H42N8O4/c1-21-16-24(8-9-25(21)37-28(42)20-39-11-6-7-12-39)36-31-35-17-23-10-13-40(19-26(23)38-31)27-18-34-30-29(22(27)2)41(14-15-44-30)32(43)45-33(3,4)5/h8-9,16-18H,6-7,10-15,19-20H2,1-5H3,(H,37,42)(H,35,36,38)
InChIKeyGEZWMUQSHJUHFT-UHFFFAOYSA-N
XLogP4.96
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.75
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-(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-(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-[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
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-(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-[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 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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1NC(=O)CN1CCCC1.
What is the InChIKey of 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?
The InChIKey is GEZWMUQSHJUHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O4/c1-21-16-24(8-9-25(21)37-28(42)20-39-11-6-7-12-39)36-31-35-17-23-10-13-40(19-26(23)38-31)27-18-34-30-29(22(27)2)41(14-15-44-30)32(43)45-33(3,4)5/h8-9,16-18H,6-7,10-15,19-20H2,1-5H3,(H,37,42)(H,35,36,38).
What are the key properties of 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?
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 has a molecular weight of 614.75 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170324730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).