tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C33H39F2N7O3 — CID 138462395

IUPACtert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(N)cccc3F)nc21
InChIInChI=1S/C33H39F2N7O3/c1-17(2)26-28(18(3)12-13-37-26)42-30-21(14-23(35)27(38-30)25-22(34)10-9-11-24(25)36)29(39-31(42)43)40-15-20(5)41(16-19(40)4)32(44)45-33(6,7)8/h9-14,17,19-20H,15-16,36H2,1-8H3/t19-,20+/m0/s1
InChIKeyJMILJMQEHNLWHR-VQTJNVASSA-N
MW619.72 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 138462395) has the molecular formula C33H39F2N7O3 and a molecular weight of 619.72 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID138462395
Molecular FormulaC33H39F2N7O3
Molecular Weight619.72 g/mol
Exact Mass619.31
IUPAC Nametert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(N)cccc3F)nc21
InChIInChI=1S/C33H39F2N7O3/c1-17(2)26-28(18(3)12-13-37-26)42-30-21(14-23(35)27(38-30)25-22(34)10-9-11-24(25)36)29(39-31(42)43)40-15-20(5)41(16-19(40)4)32(44)45-33(6,7)8/h9-14,17,19-20H,15-16,36H2,1-8H3/t19-,20+/m0/s1
InChIKeyJMILJMQEHNLWHR-VQTJNVASSA-N
XLogP5.97
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 138462395) is tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(N)cccc3F)nc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is JMILJMQEHNLWHR-VQTJNVASSA-N. The full InChI is InChI=1S/C33H39F2N7O3/c1-17(2)26-28(18(3)12-13-37-26)42-30-21(14-23(35)27(38-30)25-22(34)10-9-11-24(25)36)29(39-31(42)43)40-15-20(5)41(16-19(40)4)32(44)45-33(6,7)8/h9-14,17,19-20H,15-16,36H2,1-8H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 619.72 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 138462395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).