tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C35H41F2N7O4 — CID 155774799

IUPACtert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(=O)NCc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C35H41F2N7O4/c1-19(2)28-30(20(3)12-13-38-28)44-32-24(16-26(37)29(40-32)27-23(17-39-22(5)45)10-9-11-25(27)36)31(41-33(44)46)43-15-14-42(18-21(43)4)34(47)48-35(6,7)8/h9-13,16,19,21H,14-15,17-18H2,1-8H3,(H,39,45)/t21-/m0/s1
InChIKeyBJFNVTKARBLQIW-NRFANRHFSA-N
MW661.75 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155774799) has the molecular formula C35H41F2N7O4 and a molecular weight of 661.75 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID155774799
Molecular FormulaC35H41F2N7O4
Molecular Weight661.75 g/mol
Exact Mass661.32
IUPAC Nametert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(=O)NCc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C35H41F2N7O4/c1-19(2)28-30(20(3)12-13-38-28)44-32-24(16-26(37)29(40-32)27-23(17-39-22(5)45)10-9-11-25(27)36)31(41-33(44)46)43-15-14-42(18-21(43)4)34(47)48-35(6,7)8/h9-13,16,19,21H,14-15,17-18H2,1-8H3,(H,39,45)/t21-/m0/s1
InChIKeyBJFNVTKARBLQIW-NRFANRHFSA-N
XLogP5.63
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 155774799) is tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC(=O)NCc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C.
What is the InChIKey of tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is BJFNVTKARBLQIW-NRFANRHFSA-N. The full InChI is InChI=1S/C35H41F2N7O4/c1-19(2)28-30(20(3)12-13-38-28)44-32-24(16-26(37)29(40-32)27-23(17-39-22(5)45)10-9-11-25(27)36)31(41-33(44)46)43-15-14-42(18-21(43)4)34(47)48-35(6,7)8/h9-13,16,19,21H,14-15,17-18H2,1-8H3,(H,39,45)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 661.75 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-[2-(acetamidomethyl)-6-fluorophenyl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155774799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).