N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide

C25H22F2N6O3S — CID 70869781

About N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide

N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide (PubChem CID 70869781) has the molecular formula C25H22F2N6O3S and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide
• PubChem CID: 70869781
• Molecular Formula: C25H22F2N6O3S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CNC(=O)c4ncccn4)n3)s2)c(F)c1
• InChI: InChI=1S/C25H22F2N6O3S/c1-25(2,36)13-9-16(26)20(17(27)10-13)18-11-15(21(28)34)24(37-18)33-19-6-3-5-14(32-19)12-31-23(35)22-29-7-4-8-30-22/h3-11,36H,12H2,1-2H3,(H2,28,34)(H,31,35)(H,32,33)
• InChIKey: MVPAPFBQWFAYQZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 143.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide?

The IUPAC name of N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide (CID 70869781) is N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide?

The canonical SMILES for N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CNC(=O)c4ncccn4)n3)s2)c(F)c1.

What is the InChIKey of N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide?

The InChIKey is MVPAPFBQWFAYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3S/c1-25(2,36)13-9-16(26)20(17(27)10-13)18-11-15(21(28)34)24(37-18)33-19-6-3-5-14(32-19)12-31-23(35)22-29-7-4-8-30-22/h3-11,36H,12H2,1-2H3,(H2,28,34)(H,31,35)(H,32,33).

What are the key properties of N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide?

N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 70869781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).