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

C24H27ClN8OS — CID 11605933

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

3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 11605933) has the molecular formula C24H27ClN8OS and a molecular weight of 511.06 g/mol. Its IUPAC name is 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 11605933
• Molecular Formula: C24H27ClN8OS
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.17
• IUPAC Name: 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(Cl)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C24H27ClN8OS/c1-24(2)19-15(20(31-30-19)28-21-18-16(10-11-35-18)26-22(25)29-21)12-33(24)23(34)27-17(13-32(3)4)14-8-6-5-7-9-14/h5-11,17H,12-13H2,1-4H3,(H,27,34)(H2,26,28,29,30,31)/t17-/m1/s1
• InChIKey: QUGIIMCIKDTDIW-QGZVFWFLSA-N
• XLogP: 4.87
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 11605933) is 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

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

The canonical SMILES for 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(Cl)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1.

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

The InChIKey is QUGIIMCIKDTDIW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27ClN8OS/c1-24(2)19-15(20(31-30-19)28-21-18-16(10-11-35-18)26-22(25)29-21)12-33(24)23(34)27-17(13-32(3)4)14-8-6-5-7-9-14/h5-11,17H,12-13H2,1-4H3,(H,27,34)(H2,26,28,29,30,31)/t17-/m1/s1.

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

3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 511.06 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 11605933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).