2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile

C44H41Cl5F4N16O4 — CID 160913449

About 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile

2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile (PubChem CID 160913449) has the molecular formula C44H41Cl5F4N16O4 and a molecular weight of 1111.18 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile
• PubChem CID: 160913449
• Molecular Formula: C44H41Cl5F4N16O4
• Molecular Weight: 1111.18 g/mol
• Exact Mass: 1108.19
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile
• SMILES: CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cc(C#N)cn3)c2C1.CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(O)cc(Cl)cc3Cl)c2C1.N#Cc1cnn(CCCl)c1
• InChI: InChI=1S/C22H20Cl2F2N8O2.C16H15Cl2F2N5O2.C6H6ClN3/c1-22(25,26)11-29-21(35)33-9-14-16(10-33)31-20(28)32-19(14)18-15(24)4-13(23)5-17(18)36-3-2-34-8-12(6-27)7-30-34;1-16(19,20)6-22-15(27)25-4-8-10(5-25)23-14(21)24-13(8)12-9(18)2-7(17)3-11(12)26;7-1-2-10-5-6(3-8)4-9-10/h4-5,7-8H,2-3,9-11H2,1H3,(H,29,35)(H2,28,31,32);2-3,26H,4-6H2,1H3,(H,22,27)(H2,21,23,24);4-5H,1-2H2
• InChIKey: SRCCUBSOBPUFHV-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 280.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.18
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile?

The IUPAC name of 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile (CID 160913449) is 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile is CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cc(C#N)cn3)c2C1.CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(O)cc(Cl)cc3Cl)c2C1.N#Cc1cnn(CCCl)c1.

What is the InChIKey of 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile?

The InChIKey is SRCCUBSOBPUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N8O2.C16H15Cl2F2N5O2.C6H6ClN3/c1-22(25,26)11-29-21(35)33-9-14-16(10-33)31-20(28)32-19(14)18-15(24)4-13(23)5-17(18)36-3-2-34-8-12(6-27)7-30-34;1-16(19,20)6-22-15(27)25-4-8-10(5-25)23-14(21)24-13(8)12-9(18)2-7(17)3-11(12)26;7-1-2-10-5-6(3-8)4-9-10/h4-5,7-8H,2-3,9-11H2,1H3,(H,29,35)(H2,28,31,32);2-3,26H,4-6H2,1H3,(H,22,27)(H2,21,23,24);4-5H,1-2H2.

What are the key properties of 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile?

2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile has a molecular weight of 1111.18 g/mol, XLogP of 8.27, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dichloro-6-[2-(4-cyanopyrazol-1-yl)ethoxy]phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;2-amino-4-(2,4-dichloro-6-hydroxyphenyl)-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;1-(2-chloroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 160913449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).