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

C24H29N9O2 — CID 87536068

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

3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 87536068) has the molecular formula C24H29N9O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 87536068
• Molecular Formula: C24H29N9O2
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.24
• IUPAC Name: 3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CC2C)n1
• InChI: InChI=1S/C24H29N9O2/c1-13-11-32(13)21-27-20(28-22(29-21)35-4)26-19-16-12-33(24(2,3)18(16)30-31-19)23(34)25-17-10-15(17)14-8-6-5-7-9-14/h5-9,13,15,17H,10-12H2,1-4H3,(H,25,34)(H2,26,27,28,29,30,31)/t13?,15-,17+,32?/m0/s1
• InChIKey: QGNGCNDQWTYKEP-JEFCVECVSA-N
• XLogP: 2.87
• TPSA: 123.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 87536068) is 3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

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

The canonical SMILES for 3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CC2C)n1.

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

The InChIKey is QGNGCNDQWTYKEP-JEFCVECVSA-N. The full InChI is InChI=1S/C24H29N9O2/c1-13-11-32(13)21-27-20(28-22(29-21)35-4)26-19-16-12-33(24(2,3)18(16)30-31-19)23(34)25-17-10-15(17)14-8-6-5-7-9-14/h5-9,13,15,17H,10-12H2,1-4H3,(H,25,34)(H2,26,27,28,29,30,31)/t13?,15-,17+,32?/m0/s1.

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

3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-methoxy-6-(2-methylaziridin-1-yl)-1,3,5-triazin-2-yl]amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 87536068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).