6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine

C25H27FN8 — CID 118731595

IUPAC6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine
SMILESCc1cc(N)c2cc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3F)ccc2n1
InChIInChI=1S/C25H27FN8/c1-16-13-22(27)20-14-18(5-8-23(20)29-16)30-24-21(26)15-28-25(32-24)31-17-3-6-19(7-4-17)34-11-9-33(2)10-12-34/h3-8,13-15H,9-12H2,1-2H3,(H2,27,29)(H2,28,30,31,32)
InChIKeyWRDXWBLAQJSCRD-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.29
Rot. Bonds5

About 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine

6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine (PubChem CID 118731595) has the molecular formula C25H27FN8 and a molecular weight of 458.55 g/mol. Its IUPAC name is 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine
PubChem CID118731595
Molecular FormulaC25H27FN8
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine
SMILESCc1cc(N)c2cc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3F)ccc2n1
InChIInChI=1S/C25H27FN8/c1-16-13-22(27)20-14-18(5-8-23(20)29-16)30-24-21(26)15-28-25(32-24)31-17-3-6-19(7-4-17)34-11-9-33(2)10-12-34/h3-8,13-15H,9-12H2,1-2H3,(H2,27,29)(H2,28,30,31,32)
InChIKeyWRDXWBLAQJSCRD-UHFFFAOYSA-N
XLogP4.29
TPSA95.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine?
The IUPAC name of 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine (CID 118731595) is 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine.
What is the SMILES notation for 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine?
The canonical SMILES for 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine is Cc1cc(N)c2cc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3F)ccc2n1.
What is the InChIKey of 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine?
The InChIKey is WRDXWBLAQJSCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8/c1-16-13-22(27)20-14-18(5-8-23(20)29-16)30-24-21(26)15-28-25(32-24)31-17-3-6-19(7-4-17)34-11-9-33(2)10-12-34/h3-8,13-15H,9-12H2,1-2H3,(H2,27,29)(H2,28,30,31,32).
What are the key properties of 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine?
6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine has a molecular weight of 458.55 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methylquinoline-4,6-diamine is sourced from PubChem (CID 118731595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).