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

C32H37F3N8O4 — CID 178145877

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

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 178145877) has the molecular formula C32H37F3N8O4 and a molecular weight of 654.69 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 178145877
• Molecular Formula: C32H37F3N8O4
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.29
• IUPAC Name: N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-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(c2ccc(OC)cc2)C(=O)N([C@@H](C)C(F)(F)F)C3)c(OC)cc1N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C32H37F3N8O4/c1-7-28(44)37-24-14-25(27(47-6)15-26(24)41-13-12-22(18-41)40(3)4)38-30-36-16-20-17-42(19(2)32(33,34)35)31(45)43(29(20)39-30)21-8-10-23(46-5)11-9-21/h7-11,14-16,19,22H,1,12-13,17-18H2,2-6H3,(H,37,44)(H,36,38,39)/t19-,22+/m0/s1
• InChIKey: YSDJUQPOPNSMKC-SIKLNZKXSA-N
• XLogP: 5.53
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	5.53
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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 178145877) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-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(c2ccc(OC)cc2)C(=O)N([C@@H](C)C(F)(F)F)C3)c(OC)cc1N1CC[C@@H](N(C)C)C1.

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

The InChIKey is YSDJUQPOPNSMKC-SIKLNZKXSA-N. The full InChI is InChI=1S/C32H37F3N8O4/c1-7-28(44)37-24-14-25(27(47-6)15-26(24)41-13-12-22(18-41)40(3)4)38-30-36-16-20-17-42(19(2)32(33,34)35)31(45)43(29(20)39-30)21-8-10-23(46-5)11-9-21/h7-11,14-16,19,22H,1,12-13,17-18H2,2-6H3,(H,37,44)(H,36,38,39)/t19-,22+/m0/s1.

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

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-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 654.69 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[1-(4-methoxyphenyl)-2-oxo-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 178145877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).