5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane

C54H74BBr3Cl2N14O5 — CID 159663448

About 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane

5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane (PubChem CID 159663448) has the molecular formula C54H74BBr3Cl2N14O5 and a molecular weight of 1320.71 g/mol. Its IUPAC name is 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane.

Molecular Properties

• Compound Name: 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane
• PubChem CID: 159663448
• Molecular Formula: C54H74BBr3Cl2N14O5
• Molecular Weight: 1320.71 g/mol
• Exact Mass: 1316.30
• IUPAC Name: 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane
• SMILES: BrB(Br)Br.C.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2[nH]c(=O)ccc2Cl)C3)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2nc(C)ccc2Cl)C3)[C@@H](C)C1
• InChI: InChI=1S/C27H36ClN7O2.C26H34ClN7O3.CH4.BBr3/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;1-4-24(36)33-10-11-34(17(2)12-33)25-19-13-32(15-22-20(27)7-8-23(35)28-22)14-21(19)29-26(30-25)37-16-18-6-5-9-31(18)3;;2-1(3)4/h5,8-9,19-20H,1,6-7,10-17H2,2-4H3;4,7-8,17-18H,1,5-6,9-16H2,2-3H3,(H,28,35);1H4;/t19-,20-;17-,18-;;/m00../s1
• InChIKey: MTCKDXRZCRNMPM-DIJOPUOVSA-N
• XLogP: 7.87
• TPSA: 175.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.71
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane?

The IUPAC name of 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane (CID 159663448) is 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane.

What is the SMILES notation for 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane?

The canonical SMILES for 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane is BrB(Br)Br.C.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2[nH]c(=O)ccc2Cl)C3)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2nc(C)ccc2Cl)C3)[C@@H](C)C1.

What is the InChIKey of 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane?

The InChIKey is MTCKDXRZCRNMPM-DIJOPUOVSA-N. The full InChI is InChI=1S/C27H36ClN7O2.C26H34ClN7O3.CH4.BBr3/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;1-4-24(36)33-10-11-34(17(2)12-33)25-19-13-32(15-22-20(27)7-8-23(35)28-22)14-21(19)29-26(30-25)37-16-18-6-5-9-31(18)3;;2-1(3)4/h5,8-9,19-20H,1,6-7,10-17H2,2-4H3;4,7-8,17-18H,1,5-6,9-16H2,2-3H3,(H,28,35);1H4;/t19-,20-;17-,18-;;/m00../s1.

What are the key properties of 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane?

5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane has a molecular weight of 1320.71 g/mol, XLogP of 7.87, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;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;methane;tribromoborane is sourced from PubChem (CID 159663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).