tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C36H45ClFN7O5S — CID 167103347

IUPACtert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)c1nc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1
InChIInChI=1S/C36H45ClFN7O5S/c1-10-17-51(48,49)33-40-27(20(2)3)30(28(41-33)21(4)5)45-32-24(18-25(37)29(39-32)23-13-11-12-14-26(23)38)31(42-34(45)46)44-16-15-43(19-22(44)6)35(47)50-36(7,8)9/h11-14,18,20-22H,10,15-17,19H2,1-9H3/t22-/m0/s1
InChIKeyUMFPPCWWYZUMFL-QFIPXVFZSA-N
MW742.32 g/mol
LogP6.91
Rot. Bonds8

About tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 167103347) has the molecular formula C36H45ClFN7O5S and a molecular weight of 742.32 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID167103347
Molecular FormulaC36H45ClFN7O5S
Molecular Weight742.32 g/mol
Exact Mass741.29
IUPAC Nametert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)c1nc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1
InChIInChI=1S/C36H45ClFN7O5S/c1-10-17-51(48,49)33-40-27(20(2)3)30(28(41-33)21(4)5)45-32-24(18-25(37)29(39-32)23-13-11-12-14-26(23)38)31(42-34(45)46)44-16-15-43(19-22(44)6)35(47)50-36(7,8)9/h11-14,18,20-22H,10,15-17,19H2,1-9H3/t22-/m0/s1
InChIKeyUMFPPCWWYZUMFL-QFIPXVFZSA-N
XLogP6.91
TPSA140.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.32
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Chloro-1-[2-(dimethylamino)-4,6-diisopropyl-pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)pyrido [2,3-d]pyrimidin-2-one
CID 150353855
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropyl-2-vinylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 153110205
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(2,4-diisopropyl-6-methylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one, Single Isomer
CID 153292323
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(2-((dimethylamino)methyl)-4,6-diisopropylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 153292399
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropyl-2-(2-methoxyethoxy)pyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 153292419
6-Chloro-1-(4,6-diisopropyl-2-methyl-pyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292431
6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-ethyl-4,6-diisopropyl-pyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292433
6-Chloro-1-(4,6-diisopropyl-2-methoxy-pyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292696
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(2-ethyl-4-isopropyl-6-methylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one, Single Isomer
CID 153292734
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropyl-2-(propylsulfonyl)pyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 153292801
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluorophenyl)-1-(4-isopropyl-6-methyl-2-vinylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2(1H)-one, Single Isomer
CID 153292874
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(2-(dimethylamino)-4-isopropyl-6-methylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one, Single Isomer
CID 153292910

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 167103347) is tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CCCS(=O)(=O)c1nc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1.
What is the InChIKey of tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is UMFPPCWWYZUMFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H45ClFN7O5S/c1-10-17-51(48,49)33-40-27(20(2)3)30(28(41-33)21(4)5)45-32-24(18-25(37)29(39-32)23-13-11-12-14-26(23)38)31(42-34(45)46)44-16-15-43(19-22(44)6)35(47)50-36(7,8)9/h11-14,18,20-22H,10,15-17,19H2,1-9H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 742.32 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167103347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).