6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride

C64H99Cl3N14O4 — CID 159059005

About 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride

6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride (PubChem CID 159059005) has the molecular formula C64H99Cl3N14O4 and a molecular weight of 1234.95 g/mol. Its IUPAC name is 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride
• PubChem CID: 159059005
• Molecular Formula: C64H99Cl3N14O4
• Molecular Weight: 1234.95 g/mol
• Exact Mass: 1232.70
• IUPAC Name: 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2nc(C)ccc2Cl)C3)[C@@H](C)C1.CC(C)C(C)C.CCN.Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCCC[C@@H]4C)c3C2)n1
• InChI: InChI=1S/C27H36ClN7O2.C25H35ClN6O.C6H14.C3H3ClO.C2H7N.CH4/c1-5-25(36)34-11-12-35(19(3)13-34)26-21-14-33(16-24-22(28)9-8-18(2)29-24)15-23(21)30-27(31-26)37-17-20-7-6-10-32(20)4;1-17-9-10-21(26)23(27-17)15-31-13-20-22(14-31)28-25(33-16-19-8-6-11-30(19)3)29-24(20)32-12-5-4-7-18(32)2;1-5(2)6(3)4;1-2-3(4)5;1-2-3;/h5,8-9,19-20H,1,6-7,10-17H2,2-4H3;9-10,18-19H,4-8,11-16H2,1-3H3;5-6H,1-4H3;2H,1H2;2-3H2,1H3;1H4/t19-,20-;18-,19-;;;;/m00..../s1
• InChIKey: JYFJMOUICVULIW-SVISFGHMSA-N
• XLogP: 11.08
• TPSA: 178.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.95
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride?

The IUPAC name of 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride (CID 159059005) is 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride.

What is the SMILES notation for 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride?

The canonical SMILES for 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2nc(C)ccc2Cl)C3)[C@@H](C)C1.CC(C)C(C)C.CCN.Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCCC[C@@H]4C)c3C2)n1.

What is the InChIKey of 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride?

The InChIKey is JYFJMOUICVULIW-SVISFGHMSA-N. The full InChI is InChI=1S/C27H36ClN7O2.C25H35ClN6O.C6H14.C3H3ClO.C2H7N.CH4/c1-5-25(36)34-11-12-35(19(3)13-34)26-21-14-33(16-24-22(28)9-8-18(2)29-24)15-23(21)30-27(31-26)37-17-20-7-6-10-32(20)4;1-17-9-10-21(26)23(27-17)15-31-13-20-22(14-31)28-25(33-16-19-8-6-11-30(19)3)29-24(20)32-12-5-4-7-18(32)2;1-5(2)6(3)4;1-2-3(4)5;1-2-3;/h5,8-9,19-20H,1,6-7,10-17H2,2-4H3;9-10,18-19H,4-8,11-16H2,1-3H3;5-6H,1-4H3;2H,1H2;2-3H2,1H3;1H4/t19-,20-;18-,19-;;;;/m00..../s1.

What are the key properties of 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride?

6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride has a molecular weight of 1234.95 g/mol, XLogP of 11.08, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-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;ethanamine;methane;prop-2-enoyl chloride is sourced from PubChem (CID 159059005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).