N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C29H39F3N8O3S — CID 178145747

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 178145747) has the molecular formula C29H39F3N8O3S and a molecular weight of 636.75 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 178145747
• Molecular Formula: C29H39F3N8O3S
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCSCC2)C(=O)N([C@@H](C)C(F)(F)F)C3)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H39F3N8O3S/c1-7-25(41)34-21-14-22(24(43-6)15-23(21)38(5)11-10-37(3)4)35-27-33-16-19-17-39(18(2)29(30,31)32)28(42)40(26(19)36-27)20-8-12-44-13-9-20/h7,14-16,18,20H,1,8-13,17H2,2-6H3,(H,34,41)(H,33,35,36)/t18-/m0/s1
• InChIKey: YSPAYZFLZVNKJP-SFHVURJKSA-N
• XLogP: 4.94
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	4.94
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]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 178145747) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCSCC2)C(=O)N([C@@H](C)C(F)(F)F)C3)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is YSPAYZFLZVNKJP-SFHVURJKSA-N. The full InChI is InChI=1S/C29H39F3N8O3S/c1-7-25(41)34-21-14-22(24(43-6)15-23(21)38(5)11-10-37(3)4)35-27-33-16-19-17-39(18(2)29(30,31)32)28(42)40(26(19)36-27)20-8-12-44-13-9-20/h7,14-16,18,20H,1,8-13,17H2,2-6H3,(H,34,41)(H,33,35,36)/t18-/m0/s1.

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 636.75 g/mol, XLogP of 4.94, 11 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]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 178145747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).