[3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C26H31FN6O2 — CID 135525445

IUPAC[3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCN(C)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C26H31FN6O2/c1-17-4-6-19(21(27)14-17)25(35)18-5-7-23(34)20(15-18)22-16-24(31-26(28)30-22)29-8-3-9-33-12-10-32(2)11-13-33/h4-7,14-16,34H,3,8-13H2,1-2H3,(H3,28,29,30,31)
InChIKeyRJUSLHQMFVGKLN-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.16
Rot. Bonds8

About [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135525445) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135525445
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name[3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCN(C)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C26H31FN6O2/c1-17-4-6-19(21(27)14-17)25(35)18-5-7-23(34)20(15-18)22-16-24(31-26(28)30-22)29-8-3-9-33-12-10-32(2)11-13-33/h4-7,14-16,34H,3,8-13H2,1-2H3,(H3,28,29,30,31)
InChIKeyRJUSLHQMFVGKLN-UHFFFAOYSA-N
XLogP3.16
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135525445) is [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCN(C)CC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is RJUSLHQMFVGKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-17-4-6-19(21(27)14-17)25(35)18-5-7-23(34)20(15-18)22-16-24(31-26(28)30-22)29-8-3-9-33-12-10-32(2)11-13-33/h4-7,14-16,34H,3,8-13H2,1-2H3,(H3,28,29,30,31).
What are the key properties of [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 478.57 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135525445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).