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

C32H41F5N8O3 — CID 178145738

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

N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 178145738) has the molecular formula C32H41F5N8O3 and a molecular weight of 680.72 g/mol. Its IUPAC name is N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 178145738
• Molecular Formula: C32H41F5N8O3
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.32
• IUPAC Name: N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCC(F)(F)CC2)C(=O)N([C@@H](CC)C(F)(F)F)C3)c(OC)cc1N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C32H41F5N8O3/c1-6-26(32(35,36)37)44-17-19-16-38-29(41-28(19)45(30(44)47)20-8-11-31(33,34)12-9-20)40-23-14-22(39-27(46)7-2)24(15-25(23)48-5)43-13-10-21(18-43)42(3)4/h7,14-16,20-21,26H,2,6,8-13,17-18H2,1,3-5H3,(H,39,46)(H,38,40,41)/t21-,26+/m1/s1
• InChIKey: NUXWBYJLSMQSLV-RLWLMLJZSA-N
• XLogP: 6.15
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	6.15
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-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 178145738) is N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C2CCC(F)(F)CC2)C(=O)N([C@@H](CC)C(F)(F)F)C3)c(OC)cc1N1CC[C@@H](N(C)C)C1.

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

The InChIKey is NUXWBYJLSMQSLV-RLWLMLJZSA-N. The full InChI is InChI=1S/C32H41F5N8O3/c1-6-26(32(35,36)37)44-17-19-16-38-29(41-28(19)45(30(44)47)20-8-11-31(33,34)12-9-20)40-23-14-22(39-27(46)7-2)24(15-25(23)48-5)43-13-10-21(18-43)42(3)4/h7,14-16,20-21,26H,2,6,8-13,17-18H2,1,3-5H3,(H,39,46)(H,38,40,41)/t21-,26+/m1/s1.

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

N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 680.72 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-[(2S)-1,1,1-trifluorobutan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 178145738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).