fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol

C28H34F2N6O2S — CID 143391648

About fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol

fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol (PubChem CID 143391648) has the molecular formula C28H34F2N6O2S and a molecular weight of 556.68 g/mol. Its IUPAC name is fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol.

Molecular Properties

• Compound Name: fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol
• PubChem CID: 143391648
• Molecular Formula: C28H34F2N6O2S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.24
• IUPAC Name: fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol
• SMILES: CF.CN1CCC(NSc2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.OCc1ccco1
• InChI: InChI=1S/C22H25FN6S.C5H6O2.CH3F/c1-29-14-11-19(12-15-29)28-30-20-8-6-18(7-9-20)26-22-24-13-10-21(27-22)25-17-4-2-16(23)3-5-17;6-4-5-2-1-3-7-5;1-2/h2-10,13,19,28H,11-12,14-15H2,1H3,(H2,24,25,26,27);1-3,6H,4H2;1H3
• InChIKey: WWZPLNSJVWDGIG-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 98.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol?

The IUPAC name of fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol (CID 143391648) is fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol.

What is the SMILES notation for fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol?

The canonical SMILES for fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol is CF.CN1CCC(NSc2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.OCc1ccco1.

What is the InChIKey of fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol?

The InChIKey is WWZPLNSJVWDGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6S.C5H6O2.CH3F/c1-29-14-11-19(12-15-29)28-30-20-8-6-18(7-9-20)26-22-24-13-10-21(27-22)25-17-4-2-16(23)3-5-17;6-4-5-2-1-3-7-5;1-2/h2-10,13,19,28H,11-12,14-15H2,1H3,(H2,24,25,26,27);1-3,6H,4H2;1H3.

What are the key properties of fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol?

fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol has a molecular weight of 556.68 g/mol, XLogP of 6.15, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol is sourced from PubChem (CID 143391648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).