2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide

About 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide

2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide (PubChem CID 91032370) has the molecular formula C33H42F3N8O3P and a molecular weight of 686.72 g/mol. Its IUPAC name is 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name	2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide
PubChem CID	91032370
Molecular Formula	C33H42F3N8O3P
Molecular Weight	686.72 g/mol
Exact Mass	686.31
IUPAC Name	2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide
SMILES	CCOP(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCN(CC)CC)c4)cc3C(=O)NC)n2)cc1)OCC
InChI	InChI=1S/C33H42F3N8O3P/c1-6-43(7-2)16-17-44-21-25(19-39-44)24-12-15-29(27(18-24)31(45)37-5)41-30-28(33(34,35)36)20-38-32(42-30)40-26-13-10-23(11-14-26)22-48(46-8-3)47-9-4/h10-15,18-21H,6-9,16-17,22H2,1-5H3,(H,37,45)(H2,38,40,41,42)
InChIKey	FWQFSBLRVRDHBC-UHFFFAOYSA-N
XLogP	7.43
TPSA	118.46 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	17
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide?

The IUPAC name of 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide (CID 91032370) is 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide.

What is the SMILES notation for 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide?

The canonical SMILES for 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide is CCOP(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCN(CC)CC)c4)cc3C(=O)NC)n2)cc1)OCC.

What is the InChIKey of 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide?

The InChIKey is FWQFSBLRVRDHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N8O3P/c1-6-43(7-2)16-17-44-21-25(19-39-44)24-12-15-29(27(18-24)31(45)37-5)41-30-28(33(34,35)36)20-38-32(42-30)40-26-13-10-23(11-14-26)22-48(46-8-3)47-9-4/h10-15,18-21H,6-9,16-17,22H2,1-5H3,(H,37,45)(H2,38,40,41,42).

What are the key properties of 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide?

2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide has a molecular weight of 686.72 g/mol, XLogP of 7.43, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide is sourced from PubChem (CID 91032370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).