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

C28H37N9O3 — CID 171500455

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 171500455) has the molecular formula C28H37N9O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 171500455
• Molecular Formula: C28H37N9O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(C2=NC(CC)C=C2)C3)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H37N9O3/c1-8-19-10-11-24(30-19)37-17-18-16-29-27(33-26(18)36(6)28(37)39)32-21-14-20(31-25(38)9-2)22(15-23(21)40-7)35(5)13-12-34(3)4/h9-11,14-16,19H,2,8,12-13,17H2,1,3-7H3,(H,31,38)(H,29,32,33)
• InChIKey: VJGNDHJWCMUXRV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 171500455) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(C2=NC(CC)C=C2)C3)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is VJGNDHJWCMUXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O3/c1-8-19-10-11-24(30-19)37-17-18-16-29-27(33-26(18)36(6)28(37)39)32-21-14-20(31-25(38)9-2)22(15-23(21)40-7)35(5)13-12-34(3)4/h9-11,14-16,19H,2,8,12-13,17H2,1,3-7H3,(H,31,38)(H,29,32,33).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 547.66 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(2-ethyl-2H-pyrrol-5-yl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 171500455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).