N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C31H37N7O3 — CID 166654994

About N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 166654994) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166654994
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C1CCN(CC)CC1)C(=O)N(c1cc(CC)cc(OC)c1)C2
• InChI: InChI=1S/C31H37N7O3/c1-5-21-16-24(18-25(17-21)41-4)37-20-22-19-32-30(34-27-11-9-8-10-26(27)33-28(39)6-2)35-29(22)38(31(37)40)23-12-14-36(7-3)15-13-23/h6,8-11,16-19,23H,2,5,7,12-15,20H2,1,3-4H3,(H,33,39)(H,32,34,35)
• InChIKey: NZJZEOLQBGDIAC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 166654994) is N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C1CCN(CC)CC1)C(=O)N(c1cc(CC)cc(OC)c1)C2.

What is the InChIKey of N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is NZJZEOLQBGDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-5-21-16-24(18-25(17-21)41-4)37-20-22-19-32-30(34-27-11-9-8-10-26(27)33-28(39)6-2)35-29(22)38(31(37)40)23-12-14-36(7-3)15-13-23/h6,8-11,16-19,23H,2,5,7,12-15,20H2,1,3-4H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 555.68 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166654994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).