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

C29H37N7O2 — CID 166926395

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

2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 166926395) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 166926395
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: 2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(C(CC2CC2)c2ccc(C3(Nc4ncc5c(n4)N(CC)C(=O)NC5)CC3)cc2)CC1
• InChI: InChI=1S/C29H37N7O2/c1-3-25(37)35-15-13-34(14-16-35)24(17-20-5-6-20)21-7-9-23(10-8-21)29(11-12-29)33-27-30-18-22-19-31-28(38)36(4-2)26(22)32-27/h3,7-10,18,20,24H,1,4-6,11-17,19H2,2H3,(H,31,38)(H,30,32,33)
• InChIKey: BTHHHRVDLHPFQN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.80
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-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 166926395) is 2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is C=CC(=O)N1CCN(C(CC2CC2)c2ccc(C3(Nc4ncc5c(n4)N(CC)C(=O)NC5)CC3)cc2)CC1.

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

The InChIKey is BTHHHRVDLHPFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-3-25(37)35-15-13-34(14-16-35)24(17-20-5-6-20)21-7-9-23(10-8-21)29(11-12-29)33-27-30-18-22-19-31-28(38)36(4-2)26(22)32-27/h3,7-10,18,20,24H,1,4-6,11-17,19H2,2H3,(H,31,38)(H,30,32,33).

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

2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 515.66 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]amino]-8-ethyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 166926395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).