N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide

C27H35FN6O2S — CID 42827467

About N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide

N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide (PubChem CID 42827467) has the molecular formula C27H35FN6O2S and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
• PubChem CID: 42827467
• Molecular Formula: C27H35FN6O2S
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.25
• IUPAC Name: N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
• SMILES: CC(C)c1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCCN(C)C)o2)n1
• InChI: InChI=1S/C27H35FN6O2S/c1-19(2)22-17-25(34-15-13-33(14-16-34)23-8-6-5-7-21(23)28)31-27(30-22)37-18-20-9-10-24(36-20)26(35)29-11-12-32(3)4/h5-10,17,19H,11-16,18H2,1-4H3,(H,29,35)
• InChIKey: PATPQJFNOHSHBC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide (CID 42827467) is N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide is CC(C)c1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCCN(C)C)o2)n1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?

The InChIKey is PATPQJFNOHSHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2S/c1-19(2)22-17-25(34-15-13-33(14-16-34)23-8-6-5-7-21(23)28)31-27(30-22)37-18-20-9-10-24(36-20)26(35)29-11-12-32(3)4/h5-10,17,19H,11-16,18H2,1-4H3,(H,29,35).

What are the key properties of N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?

N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 42827467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).