2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C26H29ClFN7O2 — CID 90948177

About 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 90948177) has the molecular formula C26H29ClFN7O2 and a molecular weight of 526.02 g/mol. Its IUPAC name is 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 90948177
• Molecular Formula: C26H29ClFN7O2
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC3CC1C3)C2
• InChI: InChI=1S/C26H29ClFN7O2/c1-14-6-17(27)9-22(37-5-4-35-11-18(28)10-30-35)23(14)24-19-12-34(13-21(19)31-25(29)33-24)26(36)32-20-3-2-15-7-16(20)8-15/h6,9-11,15-16,20H,2-5,7-8,12-13H2,1H3,(H,32,36)(H2,29,31,33)
• InChIKey: ZYTYKBKSHJJXRE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 90948177) is 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC3CC1C3)C2.

What is the InChIKey of 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is ZYTYKBKSHJJXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O2/c1-14-6-17(27)9-22(37-5-4-35-11-18(28)10-30-35)23(14)24-19-12-34(13-21(19)31-25(29)33-24)26(36)32-20-3-2-15-7-16(20)8-15/h6,9-11,15-16,20H,2-5,7-8,12-13H2,1H3,(H,32,36)(H2,29,31,33).

What are the key properties of 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 526.02 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2-bicyclo[3.1.1]heptanyl)-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 90948177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).