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

C31H36Cl2FN7O3 — CID 151007860

IUPACtert-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
SMILESCC(C)N1C=C(n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)C(Cl)=NC1
InChIInChI=1S/C31H36Cl2FN7O3/c1-17(2)38-15-24(26(33)35-16-38)41-28-21(12-22(32)25(36-28)20-10-8-9-11-23(20)34)27(37-29(41)42)39-13-19(4)40(14-18(39)3)30(43)44-31(5,6)7/h8-12,15,17-19H,13-14,16H2,1-7H3/t18-,19+/m0/s1
InChIKeyLVLVXLAKLKYGJP-RBUKOAKNSA-N
MW644.58 g/mol
LogP6.20
Rot. Bonds4

About 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

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 (PubChem CID 151007860) has the molecular formula C31H36Cl2FN7O3 and a molecular weight of 644.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID151007860
Molecular FormulaC31H36Cl2FN7O3
Molecular Weight644.58 g/mol
Exact Mass643.22
IUPAC Nametert-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
SMILESCC(C)N1C=C(n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)C(Cl)=NC1
InChIInChI=1S/C31H36Cl2FN7O3/c1-17(2)38-15-24(26(33)35-16-38)41-28-21(12-22(32)25(36-28)20-10-8-9-11-23(20)34)27(37-29(41)42)39-13-19(4)40(14-18(39)3)30(43)44-31(5,6)7/h8-12,15,17-19H,13-14,16H2,1-7H3/t18-,19+/m0/s1
InChIKeyLVLVXLAKLKYGJP-RBUKOAKNSA-N
XLogP6.20
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292738
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
tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156697833
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)pyridazin-4-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292806
N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide
CID 153292765
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292993
6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167103326
6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 148660036
1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-4-[1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
CID 159207984

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1C=C(n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)C(Cl)=NC1.
What is the InChIKey of 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?
The InChIKey is LVLVXLAKLKYGJP-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H36Cl2FN7O3/c1-17(2)38-15-24(26(33)35-16-38)41-28-21(12-22(32)25(36-28)20-10-8-9-11-23(20)34)27(37-29(41)42)39-13-19(4)40(14-18(39)3)30(43)44-31(5,6)7/h8-12,15,17-19H,13-14,16H2,1-7H3/t18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 644.58 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151007860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).