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

C24H32N8O — CID 11676735

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

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(6-ethylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 11676735) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(6-ethylpyrimidin-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-[(6-ethylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 11676735
• Molecular Formula: C24H32N8O
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.27
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(6-ethylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CCc1cc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)ncn1
• InChI: InChI=1S/C24H32N8O/c1-6-17-12-20(26-15-25-17)28-22-18-13-32(24(2,3)21(18)29-30-22)23(33)27-19(14-31(4)5)16-10-8-7-9-11-16/h7-12,15,19H,6,13-14H2,1-5H3,(H,27,33)(H2,25,26,28,29,30)/t19-/m1/s1
• InChIKey: UPIGRALRICWUDQ-LJQANCHMSA-N
• XLogP: 3.57
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	3.57
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-[(6-ethylpyrimidin-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-[(6-ethylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 11676735) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(6-ethylpyrimidin-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-[(6-ethylpyrimidin-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-[(6-ethylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CCc1cc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)ncn1.

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

The InChIKey is UPIGRALRICWUDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32N8O/c1-6-17-12-20(26-15-25-17)28-22-18-13-32(24(2,3)21(18)29-30-22)23(33)27-19(14-31(4)5)16-10-8-7-9-11-16/h7-12,15,19H,6,13-14H2,1-5H3,(H,27,33)(H2,25,26,28,29,30)/t19-/m1/s1.

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

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(6-ethylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 448.58 g/mol, XLogP of 3.57, 7 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-[(6-ethylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 11676735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).