2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C31H34ClN7O4S — CID 153292351

IUPAC2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4S(N)(=O)=O)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H34ClN7O4S/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-22-14-23(32)27(21-10-8-9-11-24(21)44(33,42)43)35-30(22)39(31(41)36-29)28-18(4)12-13-34-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3,(H2,33,42,43)/t19-,20+/m1/s1
InChIKeyGCCPSCFLVNHFIH-UXHICEINSA-N
MW636.18 g/mol
LogP4.19
Rot. Bonds6

About 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide

2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 153292351) has the molecular formula C31H34ClN7O4S and a molecular weight of 636.18 g/mol. Its IUPAC name is 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID153292351
Molecular FormulaC31H34ClN7O4S
Molecular Weight636.18 g/mol
Exact Mass635.21
IUPAC Name2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4S(N)(=O)=O)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H34ClN7O4S/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-22-14-23(32)27(21-10-8-9-11-24(21)44(33,42)43)35-30(22)39(31(41)36-29)28-18(4)12-13-34-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3,(H2,33,42,43)/t19-,20+/m1/s1
InChIKeyGCCPSCFLVNHFIH-UXHICEINSA-N
XLogP4.19
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.18
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 153292351) is 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4S(N)(=O)=O)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is GCCPSCFLVNHFIH-UXHICEINSA-N. The full InChI is InChI=1S/C31H34ClN7O4S/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-22-14-23(32)27(21-10-8-9-11-24(21)44(33,42)43)35-30(22)39(31(41)36-29)28-18(4)12-13-34-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3,(H2,33,42,43)/t19-,20+/m1/s1.
What are the key properties of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 636.18 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 153292351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).