N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C22H27FN8O — CID 59474231

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474231) has the molecular formula C22H27FN8O and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 59474231
• Molecular Formula: C22H27FN8O
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.23
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ncncc3F)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C22H27FN8O/c1-22(2)18-15(19(29-28-18)27-20-16(23)10-24-13-25-20)11-31(22)21(32)26-17(12-30(3)4)14-8-6-5-7-9-14/h5-10,13,17H,11-12H2,1-4H3,(H,26,32)(H2,24,25,27,28,29)/t17-/m1/s1
• InChIKey: JHFXLYUQPIYHCP-QGZVFWFLSA-N
• XLogP: 3.15
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474231) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ncncc3F)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is JHFXLYUQPIYHCP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27FN8O/c1-22(2)18-15(19(29-28-18)27-20-16(23)10-24-13-25-20)11-31(22)21(32)26-17(12-30(3)4)14-8-6-5-7-9-14/h5-10,13,17H,11-12H2,1-4H3,(H,26,32)(H2,24,25,27,28,29)/t17-/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).