(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone

C23H23F2N9O2S — CID 58263824

About (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone

(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone (PubChem CID 58263824) has the molecular formula C23H23F2N9O2S and a molecular weight of 527.56 g/mol. Its IUPAC name is (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone
• PubChem CID: 58263824
• Molecular Formula: C23H23F2N9O2S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.17
• IUPAC Name: (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone
• SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(C(=O)c4cnc(F)nc4F)o3)n2)n[nH]1
• InChI: InChI=1S/C23H23F2N9O2S/c1-13-9-18(32-31-13)27-17-10-19(34-7-5-33(2)6-8-34)29-23(28-17)37-12-14-3-4-16(36-14)20(35)15-11-26-22(25)30-21(15)24/h3-4,9-11H,5-8,12H2,1-2H3,(H2,27,28,29,31,32)
• InChIKey: DOSLYAKDNKKLFE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone?

The IUPAC name of (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone (CID 58263824) is (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone.

What is the SMILES notation for (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone?

The canonical SMILES for (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(C(=O)c4cnc(F)nc4F)o3)n2)n[nH]1.

What is the InChIKey of (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone?

The InChIKey is DOSLYAKDNKKLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N9O2S/c1-13-9-18(32-31-13)27-17-10-19(34-7-5-33(2)6-8-34)29-23(28-17)37-12-14-3-4-16(36-14)20(35)15-11-26-22(25)30-21(15)24/h3-4,9-11H,5-8,12H2,1-2H3,(H2,27,28,29,31,32).

What are the key properties of (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone?

(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 527.56 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 58263824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).