N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide

C94H88Cl4F4N22O12 — CID 160706215

About N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide

N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 160706215) has the molecular formula C94H88Cl4F4N22O12 and a molecular weight of 1935.68 g/mol. Its IUPAC name is N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 160706215
• Molecular Formula: C94H88Cl4F4N22O12
• Molecular Weight: 1935.68 g/mol
• Exact Mass: 1932.56
• IUPAC Name: N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Cc1ccc2c(ccn2Cc2c(F)c(OC)cc(OC)c2F)n1.C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(ccn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1.C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(ccn2Cc2c(F)c(OC)cc(OC)c2F)n1.C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(cnn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1
• InChI: InChI=1S/C26H23F2N3O3.C23H22Cl2N6O3.C23H22F2N6O3.C22H21Cl2N7O3/c1-4-24(32)30-19-8-6-5-7-16(19)13-17-9-10-21-20(29-17)11-12-31(21)15-18-25(27)22(33-2)14-23(34-3)26(18)28;2*1-5-21(32)28-16-12-30(2)29-15(16)8-20-26-10-17-14(27-20)6-7-31(17)11-13-22(24)18(33-3)9-19(34-4)23(13)25;1-5-20(32)28-15-11-30(2)29-13(15)6-19-25-9-16-14(27-19)8-26-31(16)10-12-21(23)17(33-3)7-18(34-4)22(12)24/h4-12,14H,1,13,15H2,2-3H3,(H,30,32);2*5-7,9-10,12H,1,8,11H2,2-4H3,(H,28,32);5,7-9,11H,1,6,10H2,2-4H3,(H,28,32)
• InChIKey: RRGMDIWEDYXFSE-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 366.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.68
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide (CID 160706215) is N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1ccccc1Cc1ccc2c(ccn2Cc2c(F)c(OC)cc(OC)c2F)n1.C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(ccn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1.C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(ccn2Cc2c(F)c(OC)cc(OC)c2F)n1.C=CC(=O)Nc1cn(C)nc1Cc1ncc2c(cnn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1.

What is the InChIKey of N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

The InChIKey is RRGMDIWEDYXFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3.C23H22Cl2N6O3.C23H22F2N6O3.C22H21Cl2N7O3/c1-4-24(32)30-19-8-6-5-7-16(19)13-17-9-10-21-20(29-17)11-12-31(21)15-18-25(27)22(33-2)14-23(34-3)26(18)28;2*1-5-21(32)28-16-12-30(2)29-15(16)8-20-26-10-17-14(27-20)6-7-31(17)11-13-22(24)18(33-3)9-19(34-4)23(13)25;1-5-20(32)28-15-11-30(2)29-13(15)6-19-25-9-16-14(27-19)8-26-31(16)10-12-21(23)17(33-3)7-18(34-4)22(12)24/h4-12,14H,1,13,15H2,2-3H3,(H,30,32);2*5-7,9-10,12H,1,8,11H2,2-4H3,(H,28,32);5,7-9,11H,1,6,10H2,2-4H3,(H,28,32).

What are the key properties of N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide?

N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 1935.68 g/mol, XLogP of 16.22, 32 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-5-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide;N-[3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 160706215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).