N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C25H30N6O2S — CID 162691965

About N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 162691965) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 162691965
• Molecular Formula: C25H30N6O2S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3CCc4sccc4C3)n2)c(OC)cc1N(CC)CC
• InChI: InChI=1S/C25H30N6O2S/c1-5-24(32)27-18-14-19(21(33-4)15-20(18)30(6-2)7-3)28-25-26-11-8-23(29-25)31-12-9-22-17(16-31)10-13-34-22/h5,8,10-11,13-15H,1,6-7,9,12,16H2,2-4H3,(H,27,32)(H,26,28,29)
• InChIKey: SKBUEUBJUWRBEK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 162691965) is N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3CCc4sccc4C3)n2)c(OC)cc1N(CC)CC.

What is the InChIKey of N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is SKBUEUBJUWRBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-5-24(32)27-18-14-19(21(33-4)15-20(18)30(6-2)7-3)28-25-26-11-8-23(29-25)31-12-9-22-17(16-31)10-13-34-22/h5,8,10-11,13-15H,1,6-7,9,12,16H2,2-4H3,(H,27,32)(H,26,28,29).

What are the key properties of N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 478.62 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)-5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162691965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).