3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C26H30N10O2 — CID 90654068

About 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 90654068) has the molecular formula C26H30N10O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 90654068
• Molecular Formula: C26H30N10O2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.26
• IUPAC Name: 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: COc1nc(Nc2n[nH]c3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCCC2C#N)n1
• InChI: InChI=1S/C26H30N10O2/c1-26(2)20-18(14-36(26)25(37)28-19-12-17(19)15-8-5-4-6-9-15)21(34-33-20)29-22-30-23(32-24(31-22)38-3)35-11-7-10-16(35)13-27/h4-6,8-9,16-17,19H,7,10-12,14H2,1-3H3,(H,28,37)(H2,29,30,31,32,33,34)
• InChIKey: DIJBNVANXQAKQG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 147.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 90654068) is 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is COc1nc(Nc2n[nH]c3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCCC2C#N)n1.

What is the InChIKey of 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is DIJBNVANXQAKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O2/c1-26(2)20-18(14-36(26)25(37)28-19-12-17(19)15-8-5-4-6-9-15)21(34-33-20)29-22-30-23(32-24(31-22)38-3)35-11-7-10-16(35)13-27/h4-6,8-9,16-17,19H,7,10-12,14H2,1-3H3,(H,28,37)(H2,29,30,31,32,33,34).

What are the key properties of 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-cyanopyrrolidin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-(2-phenylcyclopropyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 90654068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).