N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

C27H33FN4O3S — CID 58199544

IUPACN-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCOc1ccc(-c2ccnc(CCCc3cccc(F)c3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C27H33FN4O3S/c1-35-26-10-9-21(18-22(26)19-32(36(2,33)34)24-11-14-29-15-12-24)25-13-16-30-27(31-25)8-4-6-20-5-3-7-23(28)17-20/h3,5,7,9-10,13,16-18,24,29H,4,6,8,11-12,14-15,19H2,1-2H3
InChIKeyZQFYBBVOOUMYCG-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.98
Rot. Bonds10

About N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58199544) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID58199544
Molecular FormulaC27H33FN4O3S
Molecular Weight512.65 g/mol
Exact Mass512.23
IUPAC NameN-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCOc1ccc(-c2ccnc(CCCc3cccc(F)c3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C27H33FN4O3S/c1-35-26-10-9-21(18-22(26)19-32(36(2,33)34)24-11-14-29-15-12-24)25-13-16-30-27(31-25)8-4-6-20-5-3-7-23(28)17-20/h3,5,7,9-10,13,16-18,24,29H,4,6,8,11-12,14-15,19H2,1-2H3
InChIKeyZQFYBBVOOUMYCG-UHFFFAOYSA-N
XLogP3.98
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
Diaryl amine derivative 1
CID 71515733
(2S,3S)-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10643148
N-(1-(4-(4-fluorophenoxy)phenyl)propyl)-6-methylpyrimidin-4-amine
CID 16076208
4-Pyrimidinamine, N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-propyl-
CID 16076209
2-(2,4-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9889622
(NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
CID 11582022
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-pyridin-4-ylpyrimidin-4-amine
CID 11667189
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
6-[3-(aminomethyl)-4-fluorophenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 53323152
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-pyridin-3-ylpyrimidin-4-amine
CID 53325827
N-[5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-2-methyl-phenyl]methanesulfonamide
CID 68915223

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58199544) is N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is COc1ccc(-c2ccnc(CCCc3cccc(F)c3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O.
What is the InChIKey of N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is ZQFYBBVOOUMYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-35-26-10-9-21(18-22(26)19-32(36(2,33)34)24-11-14-29-15-12-24)25-13-16-30-27(31-25)8-4-6-20-5-3-7-23(28)17-20/h3,5,7,9-10,13,16-18,24,29H,4,6,8,11-12,14-15,19H2,1-2H3.
What are the key properties of N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 512.65 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58199544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).