1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride

C68H103ClN12O6 — CID 159532928

About 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride

1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride (PubChem CID 159532928) has the molecular formula C68H103ClN12O6 and a molecular weight of 1220.10 g/mol. Its IUPAC name is 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride
• PubChem CID: 159532928
• Molecular Formula: C68H103ClN12O6
• Molecular Weight: 1220.10 g/mol
• Exact Mass: 1218.78
• IUPAC Name: 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C(=O)c2cc(C)ccc2C)C3)[C@@H](C)C1.CC(C)C(C)C.CCN.Cc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCCC[C@@H]4C)c3C2)c1
• InChI: InChI=1S/C29H38N6O3.C27H37N5O2.C6H14.C3H3ClO.C2H7N.CH4/c1-6-26(36)33-12-13-35(21(4)15-33)27-24-16-34(28(37)23-14-19(2)9-10-20(23)3)17-25(24)30-29(31-27)38-18-22-8-7-11-32(22)5;1-18-10-11-19(2)22(14-18)26(33)31-15-23-24(16-31)28-27(34-17-21-9-7-12-30(21)4)29-25(23)32-13-6-5-8-20(32)3;1-5(2)6(3)4;1-2-3(4)5;1-2-3;/h6,9-10,14,21-22H,1,7-8,11-13,15-18H2,2-5H3;10-11,14,20-21H,5-9,12-13,15-17H2,1-4H3;5-6H,1-4H3;2H,1H2;2-3H2,1H3;1H4/t21-,22-;20-,21-;;;;/m00..../s1
• InChIKey: MDFOMRCDVLOEFL-XPRAYCNMSA-N
• XLogP: 10.88
• TPSA: 187.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.10
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride?

The IUPAC name of 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride (CID 159532928) is 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride.

What is the SMILES notation for 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride?

The canonical SMILES for 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C(=O)c2cc(C)ccc2C)C3)[C@@H](C)C1.CC(C)C(C)C.CCN.Cc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCCC[C@@H]4C)c3C2)c1.

What is the InChIKey of 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride?

The InChIKey is MDFOMRCDVLOEFL-XPRAYCNMSA-N. The full InChI is InChI=1S/C29H38N6O3.C27H37N5O2.C6H14.C3H3ClO.C2H7N.CH4/c1-6-26(36)33-12-13-35(21(4)15-33)27-24-16-34(28(37)23-14-19(2)9-10-20(23)3)17-25(24)30-29(31-27)38-18-22-8-7-11-32(22)5;1-18-10-11-19(2)22(14-18)26(33)31-15-23-24(16-31)28-27(34-17-21-9-7-12-30(21)4)29-25(23)32-13-6-5-8-20(32)3;1-5(2)6(3)4;1-2-3(4)5;1-2-3;/h6,9-10,14,21-22H,1,7-8,11-13,15-18H2,2-5H3;10-11,14,20-21H,5-9,12-13,15-17H2,1-4H3;5-6H,1-4H3;2H,1H2;2-3H2,1H3;1H4/t21-,22-;20-,21-;;;;/m00..../s1.

What are the key properties of 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride?

1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride has a molecular weight of 1220.10 g/mol, XLogP of 10.88, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;ethanamine;methane;prop-2-enoyl chloride is sourced from PubChem (CID 159532928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).