2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C30H41N7O2 — CID 166925982

About 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 166925982) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 166925982
• Molecular Formula: C30H41N7O2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.33
• IUPAC Name: 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(C(CC2(C)CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)NC4)cc2)CC1
• InChI: InChI=1S/C30H41N7O2/c1-6-26(38)36-15-13-35(14-16-36)25(17-30(5)11-12-30)23-9-7-22(8-10-23)21(4)33-28-31-18-24-19-32-29(39)37(20(2)3)27(24)34-28/h6-10,18,20-21,25H,1,11-17,19H2,2-5H3,(H,32,39)(H,31,33,34)/t21-,25?/m0/s1
• InChIKey: YFBCENZMWFHENH-BWDMCYIDSA-N
• XLogP: 4.65
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 166925982) is 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The canonical SMILES for 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is C=CC(=O)N1CCN(C(CC2(C)CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)NC4)cc2)CC1.

What is the InChIKey of 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is YFBCENZMWFHENH-BWDMCYIDSA-N. The full InChI is InChI=1S/C30H41N7O2/c1-6-26(38)36-15-13-35(14-16-36)25(17-30(5)11-12-30)23-9-7-22(8-10-23)21(4)33-28-31-18-24-19-32-29(39)37(20(2)3)27(24)34-28/h6-10,18,20-21,25H,1,11-17,19H2,2-5H3,(H,32,39)(H,31,33,34)/t21-,25?/m0/s1.

What are the key properties of 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 531.71 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-[4-[2-(1-methylcyclopropyl)-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-8-propan-2-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 166925982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).