tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C33H40ClFN5O3P — CID 153276857

IUPACtert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)=NP1(C)=O
InChIInChI=1S/C33H40ClFN5O3P/c1-20(2)23-13-10-12-16-28(23)40-30-25(17-26(34)29(36-30)24-14-9-11-15-27(24)35)31(37-44(40,8)42)38-18-22(4)39(19-21(38)3)32(41)43-33(5,6)7/h9-17,20-22H,18-19H2,1-8H3/t21-,22+,44?/m0/s1
InChIKeyMJYHGUVXTWRTHU-ZZYXISLASA-N
MW640.14 g/mol
LogP8.72
Rot. Bonds3

About tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153276857) has the molecular formula C33H40ClFN5O3P and a molecular weight of 640.14 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID153276857
Molecular FormulaC33H40ClFN5O3P
Molecular Weight640.14 g/mol
Exact Mass639.25
IUPAC Nametert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)=NP1(C)=O
InChIInChI=1S/C33H40ClFN5O3P/c1-20(2)23-13-10-12-16-28(23)40-30-25(17-26(34)29(36-30)24-14-9-11-15-27(24)35)31(37-44(40,8)42)38-18-22(4)39(19-21(38)3)32(41)43-33(5,6)7/h9-17,20-22H,18-19H2,1-8H3/t21-,22+,44?/m0/s1
InChIKeyMJYHGUVXTWRTHU-ZZYXISLASA-N
XLogP8.72
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.14
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 156542215
tert-butyl (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292984
tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate
CID 146253053
1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 175753687
tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292565
tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 146253251
1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 160815628
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167103373
tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 151007860
1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 160689538
tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153278755
tert-butyl (3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254522

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 153276857) is tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)=NP1(C)=O.
What is the InChIKey of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is MJYHGUVXTWRTHU-ZZYXISLASA-N. The full InChI is InChI=1S/C33H40ClFN5O3P/c1-20(2)23-13-10-12-16-28(23)40-30-25(17-26(34)29(36-30)24-14-9-11-15-27(24)35)31(37-44(40,8)42)38-18-22(4)39(19-21(38)3)32(41)43-33(5,6)7/h9-17,20-22H,18-19H2,1-8H3/t21-,22+,44?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 640.14 g/mol, XLogP of 8.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153276857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).