4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine

C31H30FN7O2S — CID 59274865

IUPAC4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
SMILESO=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCC(NCc2cccc3ncccc23)CC1
InChIInChI=1S/C31H30FN7O2S/c32-23-6-8-25(9-7-23)36-30-14-18-34-31(38-30)37-26-10-12-27(13-11-26)42(40,41)39-19-15-24(16-20-39)35-21-22-3-1-5-29-28(22)4-2-17-33-29/h1-14,17-18,24,35H,15-16,19-21H2,(H2,34,36,37,38)
InChIKeyNZNIHKHBGKRXDO-UHFFFAOYSA-N
MW583.69 g/mol
LogP5.59
Rot. Bonds9

About 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine

4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 59274865) has the molecular formula C31H30FN7O2S and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID59274865
Molecular FormulaC31H30FN7O2S
Molecular Weight583.69 g/mol
Exact Mass583.22
IUPAC Name4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
SMILESO=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCC(NCc2cccc3ncccc23)CC1
InChIInChI=1S/C31H30FN7O2S/c32-23-6-8-25(9-7-23)36-30-14-18-34-31(38-30)37-26-10-12-27(13-11-26)42(40,41)39-19-15-24(16-20-39)35-21-22-3-1-5-29-28(22)4-2-17-33-29/h1-14,17-18,24,35H,15-16,19-21H2,(H2,34,36,37,38)
InChIKeyNZNIHKHBGKRXDO-UHFFFAOYSA-N
XLogP5.59
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine (CID 59274865) is 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine is O=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCC(NCc2cccc3ncccc23)CC1.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is NZNIHKHBGKRXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2S/c32-23-6-8-25(9-7-23)36-30-14-18-34-31(38-30)37-26-10-12-27(13-11-26)42(40,41)39-19-15-24(16-20-39)35-21-22-3-1-5-29-28(22)4-2-17-33-29/h1-14,17-18,24,35H,15-16,19-21H2,(H2,34,36,37,38).
What are the key properties of 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 583.69 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59274865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).