6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C94H106N18O10S6 — CID 158050624

IUPAC6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)C(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2sccc2S(=O)CCOC)c1=O)C(C)C.CC1=C(c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(Cc3occc3S(=O)c3nccs3)c2=O)CCC1
InChIInChI=1S/C32H32N6O4S2.C31H36N6O3S2.C31H38N6O3S2/c1-20-3-2-4-25(20)26-17-21-18-35-31(36-22-5-7-23(8-6-22)42-24-9-12-33-13-10-24)37-29(21)38(30(26)39)19-27-28(11-15-41-27)44(40)32-34-14-16-43-32;1-20(2)42(39,40)30-23(11-16-41-30)19-37-28-24(17-27(29(37)38)21(3)22-5-6-22)18-32-31(34-28)33-25-7-9-26(10-8-25)36-14-12-35(4)13-15-36;1-20(2)22(4)25-17-23-18-33-31(34-24-6-7-26(21(3)16-24)36-11-9-32-10-12-36)35-29(23)37(30(25)38)19-27-28(8-14-41-27)42(39)15-13-40-5/h5-8,11,14-18,24,33H,2-4,9-10,12-13,19H2,1H3,(H,35,36,37);7-11,16-18,20,22H,3,5-6,12-15,19H2,1-2,4H3,(H,32,33,34);6-8,14,16-18,20,32H,4,9-13,15,19H2,1-3,5H3,(H,33,34,35)
InChIKeyFJKYWBPBDQUMKE-UHFFFAOYSA-N
MW1840.40 g/mol
LogP15.68
Rot. Bonds29

About 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158050624) has the molecular formula C94H106N18O10S6 and a molecular weight of 1840.40 g/mol. Its IUPAC name is 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158050624
Molecular FormulaC94H106N18O10S6
Molecular Weight1840.40 g/mol
Exact Mass1838.67
IUPAC Name6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)C(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2sccc2S(=O)CCOC)c1=O)C(C)C.CC1=C(c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(Cc3occc3S(=O)c3nccs3)c2=O)CCC1
InChIInChI=1S/C32H32N6O4S2.C31H36N6O3S2.C31H38N6O3S2/c1-20-3-2-4-25(20)26-17-21-18-35-31(36-22-5-7-23(8-6-22)42-24-9-12-33-13-10-24)37-29(21)38(30(26)39)19-27-28(11-15-41-27)44(40)32-34-14-16-43-32;1-20(2)42(39,40)30-23(11-16-41-30)19-37-28-24(17-27(29(37)38)21(3)22-5-6-22)18-32-31(34-28)33-25-7-9-26(10-8-25)36-14-12-35(4)13-15-36;1-20(2)22(4)25-17-23-18-33-31(34-24-6-7-26(21(3)16-24)36-11-9-32-10-12-36)35-29(23)37(30(25)38)19-27-28(8-14-41-27)42(39)15-13-40-5/h5-8,11,14-18,24,33H,2-4,9-10,12-13,19H2,1H3,(H,35,36,37);7-11,16-18,20,22H,3,5-6,12-15,19H2,1-2,4H3,(H,32,33,34);6-8,14,16-18,20,32H,4,9-13,15,19H2,1-3,5H3,(H,33,34,35)
InChIKeyFJKYWBPBDQUMKE-UHFFFAOYSA-N
XLogP15.68
TPSA325.98 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.40
LogP ≤ 515.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158050624) is 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccsc2S(=O)(=O)C(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2sccc2S(=O)CCOC)c1=O)C(C)C.CC1=C(c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(Cc3occc3S(=O)c3nccs3)c2=O)CCC1.
What is the InChIKey of 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FJKYWBPBDQUMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4S2.C31H36N6O3S2.C31H38N6O3S2/c1-20-3-2-4-25(20)26-17-21-18-35-31(36-22-5-7-23(8-6-22)42-24-9-12-33-13-10-24)37-29(21)38(30(26)39)19-27-28(11-15-41-27)44(40)32-34-14-16-43-32;1-20(2)42(39,40)30-23(11-16-41-30)19-37-28-24(17-27(29(37)38)21(3)22-5-6-22)18-32-31(34-28)33-25-7-9-26(10-8-25)36-14-12-35(4)13-15-36;1-20(2)22(4)25-17-23-18-33-31(34-24-6-7-26(21(3)16-24)36-11-9-32-10-12-36)35-29(23)37(30(25)38)19-27-28(8-14-41-27)42(39)15-13-40-5/h5-8,11,14-18,24,33H,2-4,9-10,12-13,19H2,1H3,(H,35,36,37);7-11,16-18,20,22H,3,5-6,12-15,19H2,1-2,4H3,(H,32,33,34);6-8,14,16-18,20,32H,4,9-13,15,19H2,1-3,5H3,(H,33,34,35).
What are the key properties of 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1840.40 g/mol, XLogP of 15.68, 29 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-propan-2-ylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfinyl)thiophen-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-ylsulfinyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158050624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).