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

C34H39F2N7O4 — CID 155774888

IUPACtert-butyl (3S)-4-[7-(2-acetamido-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)Nc1cccc(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/C34H39F2N7O4/c1-18(2)27-29(19(3)12-13-37-27)43-31-22(16-24(36)28(39-31)26-23(35)10-9-11-25(26)38-21(5)44)30(40-32(43)45)42-15-14-41(17-20(42)4)33(46)47-34(6,7)8/h9-13,16,18,20H,14-15,17H2,1-8H3,(H,38,44)/t20-/m0/s1
InChIKeyYLMQJIQYWLRVAK-FQEVSTJZSA-N
MW647.73 g/mol
LogP5.96
Rot. Bonds5

About tert-butyl (3S)-4-[7-(2-acetamido-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-acetamido-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 155774888) has the molecular formula C34H39F2N7O4 and a molecular weight of 647.73 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(2-acetamido-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-acetamido-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 CID155774888
Molecular FormulaC34H39F2N7O4
Molecular Weight647.73 g/mol
Exact Mass647.30
IUPAC Nametert-butyl (3S)-4-[7-(2-acetamido-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)Nc1cccc(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/C34H39F2N7O4/c1-18(2)27-29(19(3)12-13-37-27)43-31-22(16-24(36)28(39-31)26-23(35)10-9-11-25(26)38-21(5)44)30(40-32(43)45)42-15-14-41(17-20(42)4)33(46)47-34(6,7)8/h9-13,16,18,20H,14-15,17H2,1-8H3,(H,38,44)/t20-/m0/s1
InChIKeyYLMQJIQYWLRVAK-FQEVSTJZSA-N
XLogP5.96
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.73
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(2-acetamido-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-acetamido-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 155774888) is tert-butyl (3S)-4-[7-(2-acetamido-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-acetamido-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-acetamido-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)Nc1cccc(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-acetamido-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 YLMQJIQYWLRVAK-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H39F2N7O4/c1-18(2)27-29(19(3)12-13-37-27)43-31-22(16-24(36)28(39-31)26-23(35)10-9-11-25(26)38-21(5)44)30(40-32(43)45)42-15-14-41(17-20(42)4)33(46)47-34(6,7)8/h9-13,16,18,20H,14-15,17H2,1-8H3,(H,38,44)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-(2-acetamido-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-acetamido-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 647.73 g/mol, XLogP of 5.96, 5 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-acetamido-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 155774888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).