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

C32H34F6N8O3 — CID 178145813

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 178145813) has the molecular formula C32H34F6N8O3 and a molecular weight of 692.67 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 178145813
• Molecular Formula: C32H34F6N8O3
• Molecular Weight: 692.67 g/mol
• Exact Mass: 692.27
• IUPAC Name: N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc2)C(=O)N([C@@H](C)C(F)(F)F)C3)c(OC)cc1N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C32H34F6N8O3/c1-6-27(47)40-23-13-24(26(49-5)14-25(23)44-12-11-22(17-44)43(3)4)41-29-39-15-19-16-45(18(2)31(33,34)35)30(48)46(28(19)42-29)21-9-7-20(8-10-21)32(36,37)38/h6-10,13-15,18,22H,1,11-12,16-17H2,2-5H3,(H,40,47)(H,39,41,42)/t18-,22+/m0/s1
• InChIKey: YYHYXXSEVMUZEV-PGRDOPGGSA-N
• XLogP: 6.54
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.67
LogP ≤ 5	6.54
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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 178145813) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)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-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is YYHYXXSEVMUZEV-PGRDOPGGSA-N. The full InChI is InChI=1S/C32H34F6N8O3/c1-6-27(47)40-23-13-24(26(49-5)14-25(23)44-12-11-22(17-44)43(3)4)41-29-39-15-19-16-45(18(2)31(33,34)35)30(48)46(28(19)42-29)21-9-7-20(8-10-21)32(36,37)38/h6-10,13-15,18,22H,1,11-12,16-17H2,2-5H3,(H,40,47)(H,39,41,42)/t18-,22+/m0/s1.

What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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 692.67 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-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 178145813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).