1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C57H74N14O5 — CID 146478325

About 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146478325) has the molecular formula C57H74N14O5 and a molecular weight of 1035.31 g/mol. Its IUPAC name is 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146478325
• Molecular Formula: C57H74N14O5
• Molecular Weight: 1035.31 g/mol
• Exact Mass: 1034.60
• IUPAC Name: 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)CC7)n5)CCN(c5c(OC)ccc7[nH]ncc57)C6)N(C)C4)cc2C(C)C)C3)CC1
• InChI: InChI=1S/C57H74N14O5/c1-8-51(72)66-21-25-68(26-22-66)54-42-16-19-70(33-47(42)59-56(61-54)75-35-40-11-10-18-64(40)5)49-14-12-38(30-44(49)37(3)4)39-29-41(65(6)32-39)36-76-57-60-48-34-71(53-45-31-58-63-46(45)13-15-50(53)74-7)20-17-43(48)55(62-57)69-27-23-67(24-28-69)52(73)9-2/h8-9,12-15,30-31,37,39-41H,1-2,10-11,16-29,32-36H2,3-7H3,(H,58,63)/t39?,40-,41-/m0/s1
• InChIKey: YNIYRMPBTNBQOS-YHASFJITSA-N
• XLogP: 5.41
• TPSA: 167.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.31
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146478325) is 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)CC7)n5)CCN(c5c(OC)ccc7[nH]ncc57)C6)N(C)C4)cc2C(C)C)C3)CC1.

What is the InChIKey of 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is YNIYRMPBTNBQOS-YHASFJITSA-N. The full InChI is InChI=1S/C57H74N14O5/c1-8-51(72)66-21-25-68(26-22-66)54-42-16-19-70(33-47(42)59-56(61-54)75-35-40-11-10-18-64(40)5)49-14-12-38(30-44(49)37(3)4)39-29-41(65(6)32-39)36-76-57-60-48-34-71(53-45-31-58-63-46(45)13-15-50(53)74-7)20-17-43(48)55(62-57)69-27-23-67(24-28-69)52(73)9-2/h8-9,12-15,30-31,37,39-41H,1-2,10-11,16-29,32-36H2,3-7H3,(H,58,63)/t39?,40-,41-/m0/s1.

What are the key properties of 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1035.31 g/mol, XLogP of 5.41, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[4-[(5S)-5-[[7-(5-methoxy-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-propan-2-ylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146478325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).