tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate

C26H33FN8O5 — CID 86673136

IUPACtert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate
SMILESCCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3c(F)cc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc21
InChIInChI=1S/C26H33FN8O5/c1-6-35-21(28)18(22(29)37)20(36)15-13-30-24(32-23(15)35)31-19-16(27)11-14(12-17(19)39-5)33-7-9-34(10-8-33)25(38)40-26(2,3)4/h11-13H,6-10,28H2,1-5H3,(H2,29,37)(H,30,31,32)
InChIKeyINGQEUWGRJFYSX-UHFFFAOYSA-N
MW556.60 g/mol
LogP2.44
Rot. Bonds6

About tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 86673136) has the molecular formula C26H33FN8O5 and a molecular weight of 556.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate
PubChem CID86673136
Molecular FormulaC26H33FN8O5
Molecular Weight556.60 g/mol
Exact Mass556.26
IUPAC Nametert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate
SMILESCCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3c(F)cc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc21
InChIInChI=1S/C26H33FN8O5/c1-6-35-21(28)18(22(29)37)20(36)15-13-30-24(32-23(15)35)31-19-16(27)11-14(12-17(19)39-5)33-7-9-34(10-8-33)25(38)40-26(2,3)4/h11-13H,6-10,28H2,1-5H3,(H2,29,37)(H,30,31,32)
InChIKeyINGQEUWGRJFYSX-UHFFFAOYSA-N
XLogP2.44
TPSA170.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303162
7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303769
7-amino-2-[4-(4-cyclopropylpiperazin-1-yl)-2-ethylanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303166
tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
CID 153399490
7-amino-8-ethyl-2-(2-methoxy-4-piperidin-4-ylanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 70926185
7-amino-8-(2-aminoethyl)-2-(4-morpholin-4-ylanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 67325664
7-amino-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302920
7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302578
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302471
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate (CID 86673136) is tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate is CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3c(F)cc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)nc21.
What is the InChIKey of tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is INGQEUWGRJFYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8O5/c1-6-35-21(28)18(22(29)37)20(36)15-13-30-24(32-23(15)35)31-19-16(27)11-14(12-17(19)39-5)33-7-9-34(10-8-33)25(38)40-26(2,3)4/h11-13H,6-10,28H2,1-5H3,(H2,29,37)(H,30,31,32).
What are the key properties of tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 556.60 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86673136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).