tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C33H34FN7O6 — CID 166075023

IUPACtert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(C(=O)OC(C)(C)C)C5)cc3F)cn(CC3CC3)c2=O)nc1
InChIInChI=1S/C33H34FN7O6/c1-19-5-10-27(35-14-19)41-30(43)23(16-40(31(41)44)15-20-6-7-20)28(42)38-25-9-8-21(13-24(25)34)46-29-22-11-12-39(17-26(22)36-18-37-29)32(45)47-33(2,3)4/h5,8-10,13-14,16,18,20H,6-7,11-12,15,17H2,1-4H3,(H,38,42)
InChIKeyRFIKKMIMWBNLNH-UHFFFAOYSA-N
MW643.68 g/mol
LogP4.38
Rot. Bonds7

About tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 166075023) has the molecular formula C33H34FN7O6 and a molecular weight of 643.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID166075023
Molecular FormulaC33H34FN7O6
Molecular Weight643.68 g/mol
Exact Mass643.26
IUPAC Nametert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(C(=O)OC(C)(C)C)C5)cc3F)cn(CC3CC3)c2=O)nc1
InChIInChI=1S/C33H34FN7O6/c1-19-5-10-27(35-14-19)41-30(43)23(16-40(31(41)44)15-20-6-7-20)28(42)38-25-9-8-21(13-24(25)34)46-29-22-11-12-39(17-26(22)36-18-37-29)32(45)47-33(2,3)4/h5,8-10,13-14,16,18,20H,6-7,11-12,15,17H2,1-4H3,(H,38,42)
InChIKeyRFIKKMIMWBNLNH-UHFFFAOYSA-N
XLogP4.38
TPSA150.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.68
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 166075089
N-[4-[[7-(azetidine-1-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2,5-difluorophenyl]-3-(5-methyl-2-pyridinyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 166075116
tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 175629416
tert-butyl 4-(4-fluoro-2-nitrophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169101079
tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626
tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59394706
1-cyclopropyl-N-[3-fluoro-4-[[7-[(1-methylpiperidin-4-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 164623462
tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 158129088
tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59788193
N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 166075047
tert-butyl 2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 129261973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 166075023) is tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(C(=O)OC(C)(C)C)C5)cc3F)cn(CC3CC3)c2=O)nc1.
What is the InChIKey of tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is RFIKKMIMWBNLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O6/c1-19-5-10-27(35-14-19)41-30(43)23(16-40(31(41)44)15-20-6-7-20)28(42)38-25-9-8-21(13-24(25)34)46-29-22-11-12-39(17-26(22)36-18-37-29)32(45)47-33(2,3)4/h5,8-10,13-14,16,18,20H,6-7,11-12,15,17H2,1-4H3,(H,38,42).
What are the key properties of tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 643.68 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(5-methyl-2-pyridinyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-3-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 166075023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).