4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine

C27H31FN8O2S — CID 25103701

IUPAC4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(S(=O)(=O)Cc2ccc(Nc3ncc(-c4cn[nH]c4)c(NCCc4cccc(F)c4)n3)cc2)CC1
InChIInChI=1S/C27H31FN8O2S/c1-35-11-13-36(14-12-35)39(37,38)19-21-5-7-24(8-6-21)33-27-30-18-25(22-16-31-32-17-22)26(34-27)29-10-9-20-3-2-4-23(28)15-20/h2-8,15-18H,9-14,19H2,1H3,(H,31,32)(H2,29,30,33,34)
InChIKeyUIQAYBUOHNWXNX-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.48
Rot. Bonds10

About 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine

4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 25103701) has the molecular formula C27H31FN8O2S and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID25103701
Molecular FormulaC27H31FN8O2S
Molecular Weight550.66 g/mol
Exact Mass550.23
IUPAC Name4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(S(=O)(=O)Cc2ccc(Nc3ncc(-c4cn[nH]c4)c(NCCc4cccc(F)c4)n3)cc2)CC1
InChIInChI=1S/C27H31FN8O2S/c1-35-11-13-36(14-12-35)39(37,38)19-21-5-7-24(8-6-21)33-27-30-18-25(22-16-31-32-17-22)26(34-27)29-10-9-20-3-2-4-23(28)15-20/h2-8,15-18H,9-14,19H2,1H3,(H,31,32)(H2,29,30,33,34)
InChIKeyUIQAYBUOHNWXNX-UHFFFAOYSA-N
XLogP3.48
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine (CID 25103701) is 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine is CN1CCN(S(=O)(=O)Cc2ccc(Nc3ncc(-c4cn[nH]c4)c(NCCc4cccc(F)c4)n3)cc2)CC1.
What is the InChIKey of 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is UIQAYBUOHNWXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2S/c1-35-11-13-36(14-12-35)39(37,38)19-21-5-7-24(8-6-21)33-27-30-18-25(22-16-31-32-17-22)26(34-27)29-10-9-20-3-2-4-23(28)15-20/h2-8,15-18H,9-14,19H2,1H3,(H,31,32)(H2,29,30,33,34).
What are the key properties of 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine?
4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 550.66 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-fluorophenyl)ethyl]-2-N-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]-5-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25103701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).