5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

C26H26FN5O3S — CID 11352689

IUPAC5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1F
InChIInChI=1S/C26H26FN5O3S/c1-36(33,34)23-12-7-18(13-21(23)27)14-30-20-10-8-19(9-11-20)24-22(31-26(29)32-25(24)28)16-35-15-17-5-3-2-4-6-17/h2-13,30H,14-16H2,1H3,(H4,28,29,31,32)
InChIKeyQDLWEBYKMIPORC-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.18
Rot. Bonds9

About 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 11352689) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID11352689
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1F
InChIInChI=1S/C26H26FN5O3S/c1-36(33,34)23-12-7-18(13-21(23)27)14-30-20-10-8-19(9-11-20)24-22(31-26(29)32-25(24)28)16-35-15-17-5-3-2-4-6-17/h2-13,30H,14-16H2,1H3,(H4,28,29,31,32)
InChIKeyQDLWEBYKMIPORC-UHFFFAOYSA-N
XLogP4.18
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 11352689) is 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1F.
What is the InChIKey of 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is QDLWEBYKMIPORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-36(33,34)23-12-7-18(13-21(23)27)14-30-20-10-8-19(9-11-20)24-22(31-26(29)32-25(24)28)16-35-15-17-5-3-2-4-6-17/h2-13,30H,14-16H2,1H3,(H4,28,29,31,32).
What are the key properties of 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 507.59 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-fluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11352689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).