2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H34N10O3 — CID 167250180

About 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167250180) has the molecular formula C30H34N10O3 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167250180
• Molecular Formula: C30H34N10O3
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.28
• IUPAC Name: 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)nc23)C[C@@H]1CC#N
• InChI: InChI=1S/C30H34N10O3/c1-5-24(41)39-14-13-38(16-20(39)10-11-31)28-25-26(34-30(35-28)43-17-21-7-6-12-37(21)4)29(42)40(19(3)33-25)27-18(2)8-9-23-22(27)15-32-36-23/h5,8-9,15,20-21H,1,6-7,10,12-14,16-17H2,2-4H3,(H,32,36)/t20-,21?/m0/s1
• InChIKey: AAXZKHQKQILKPT-BGERDNNASA-N
• XLogP: 2.26
• TPSA: 149.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167250180) is 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)nc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is AAXZKHQKQILKPT-BGERDNNASA-N. The full InChI is InChI=1S/C30H34N10O3/c1-5-24(41)39-14-13-38(16-20(39)10-11-31)28-25-26(34-30(35-28)43-17-21-7-6-12-37(21)4)29(42)40(19(3)33-25)27-18(2)8-9-23-22(27)15-32-36-23/h5,8-9,15,20-21H,1,6-7,10,12-14,16-17H2,2-4H3,(H,32,36)/t20-,21?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 582.67 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167250180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).