N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide

C32H31F2N7O3S — CID 42622935

About N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide

N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide (PubChem CID 42622935) has the molecular formula C32H31F2N7O3S and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide
• PubChem CID: 42622935
• Molecular Formula: C32H31F2N7O3S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.22
• IUPAC Name: N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide
• SMILES: COc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(N(C)C(=O)c4c(F)cccc4F)c3)n2)cc1OCCN(C)C
• InChI: InChI=1S/C32H31F2N7O3S/c1-40(2)15-16-44-26-18-20(11-12-25(26)43-4)37-32-36-14-13-24(38-32)29-28(39-31(35)45-29)19-7-5-8-21(17-19)41(3)30(42)27-22(33)9-6-10-23(27)34/h5-14,17-18H,15-16H2,1-4H3,(H2,35,39)(H,36,37,38)
• InChIKey: DSFTVJYHEVSGIX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide?

The IUPAC name of N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide (CID 42622935) is N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide.

What is the SMILES notation for N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide?

The canonical SMILES for N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide is COc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(N(C)C(=O)c4c(F)cccc4F)c3)n2)cc1OCCN(C)C.

What is the InChIKey of N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide?

The InChIKey is DSFTVJYHEVSGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O3S/c1-40(2)15-16-44-26-18-20(11-12-25(26)43-4)37-32-36-14-13-24(38-32)29-28(39-31(35)45-29)19-7-5-8-21(17-19)41(3)30(42)27-22(33)9-6-10-23(27)34/h5-14,17-18H,15-16H2,1-4H3,(H2,35,39)(H,36,37,38).

What are the key properties of N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide?

N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide has a molecular weight of 631.71 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide is sourced from PubChem (CID 42622935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).