tert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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

C35H40F2N6O5 — CID 155774901

IUPACtert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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
SMILESCCOC(=O)c1cccc(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/C35H40F2N6O5/c1-9-47-32(44)22-11-10-12-24(36)26(22)28-25(37)17-23-30(42-16-15-41(18-21(42)5)34(46)48-35(6,7)8)40-33(45)43(31(23)39-28)29-20(4)13-14-38-27(29)19(2)3/h10-14,17,19,21H,9,15-16,18H2,1-8H3/t21-/m0/s1
InChIKeyHGIXVFQVWJZAQL-NRFANRHFSA-N
MW662.74 g/mol
LogP6.18
Rot. Bonds6

About tert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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-ethoxycarbonyl-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 155774901) has the molecular formula C35H40F2N6O5 and a molecular weight of 662.74 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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-ethoxycarbonyl-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 CID155774901
Molecular FormulaC35H40F2N6O5
Molecular Weight662.74 g/mol
Exact Mass662.30
IUPAC Nametert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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
SMILESCCOC(=O)c1cccc(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/C35H40F2N6O5/c1-9-47-32(44)22-11-10-12-24(36)26(22)28-25(37)17-23-30(42-16-15-41(18-21(42)5)34(46)48-35(6,7)8)40-33(45)43(31(23)39-28)29-20(4)13-14-38-27(29)19(2)3/h10-14,17,19,21H,9,15-16,18H2,1-8H3/t21-/m0/s1
InChIKeyHGIXVFQVWJZAQL-NRFANRHFSA-N
XLogP6.18
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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-ethoxycarbonyl-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 155774901) is tert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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-ethoxycarbonyl-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-ethoxycarbonyl-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 CCOC(=O)c1cccc(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-ethoxycarbonyl-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 HGIXVFQVWJZAQL-NRFANRHFSA-N. The full InChI is InChI=1S/C35H40F2N6O5/c1-9-47-32(44)22-11-10-12-24(36)26(22)28-25(37)17-23-30(42-16-15-41(18-21(42)5)34(46)48-35(6,7)8)40-33(45)43(31(23)39-28)29-20(4)13-14-38-27(29)19(2)3/h10-14,17,19,21H,9,15-16,18H2,1-8H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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-ethoxycarbonyl-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 662.74 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-(2-ethoxycarbonyl-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 155774901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).