1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C35H44N8O2 — CID 165173167

About 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173167) has the molecular formula C35H44N8O2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173167
• Molecular Formula: C35H44N8O2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.36
• IUPAC Name: 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H](C)N(C)[C@H](C)C3CC3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C35H44N8O2/c1-7-32(44)43-16-15-42(20-28(43)18-36-5)34-29-13-14-41(31-19-37-17-27-10-8-9-23(2)33(27)31)21-30(29)38-35(39-34)45-22-24(3)40(6)25(4)26-11-12-26/h7-10,17,19,24-26,28H,1,11-16,18,20-22H2,2-4,6H3/t24-,25+,28-/m0/s1
• InChIKey: ZJCAZYCCIBIOIQ-OARDWFSCSA-N
• XLogP: 4.52
• TPSA: 82.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173167) is 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H](C)N(C)[C@H](C)C3CC3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ZJCAZYCCIBIOIQ-OARDWFSCSA-N. The full InChI is InChI=1S/C35H44N8O2/c1-7-32(44)43-16-15-42(20-28(43)18-36-5)34-29-13-14-41(31-19-37-17-27-10-8-9-23(2)33(27)31)21-30(29)38-35(39-34)45-22-24(3)40(6)25(4)26-11-12-26/h7-10,17,19,24-26,28H,1,11-16,18,20-22H2,2-4,6H3/t24-,25+,28-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 608.79 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165173167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).