N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide

C21H29N5O4S — CID 95830255

IUPACN-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
SMILESCNc1cc([C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)nc(CN(C)C(C)=O)n1
InChIInChI=1S/C21H29N5O4S/c1-15(27)25(3)14-21-23-19(12-20(22-2)24-21)16-6-5-11-26(13-16)31(28,29)18-9-7-17(30-4)8-10-18/h7-10,12,16H,5-6,11,13-14H2,1-4H3,(H,22,23,24)/t16-/m0/s1
InChIKeyJQZQDSUIGDVZRZ-INIZCTEOSA-N
MW447.56 g/mol
LogP2.07
Rot. Bonds7

About N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide

N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide (PubChem CID 95830255) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
PubChem CID95830255
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
SMILESCNc1cc([C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)nc(CN(C)C(C)=O)n1
InChIInChI=1S/C21H29N5O4S/c1-15(27)25(3)14-21-23-19(12-20(22-2)24-21)16-6-5-11-26(13-16)31(28,29)18-9-7-17(30-4)8-10-18/h7-10,12,16H,5-6,11,13-14H2,1-4H3,(H,22,23,24)/t16-/m0/s1
InChIKeyJQZQDSUIGDVZRZ-INIZCTEOSA-N
XLogP2.07
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[[4-(methylamino)-6-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-yl]methyl]acetamide
CID 110092587
N-methyl-N-[[4-(methylamino)-6-[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]pyrimidin-2-yl]methyl]acetamide
CID 95830286
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800248
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 28954361
3-(4-methoxyphenyl)-N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]propanamide
CID 92624339
N-[[4-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 95851533
1-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24641369
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125050637
N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 92624445
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(3R)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800732
N-[[2-[1-(benzenesulfonyl)pyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110092328

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide (CID 95830255) is N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide is CNc1cc([C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)nc(CN(C)C(C)=O)n1.
What is the InChIKey of N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is JQZQDSUIGDVZRZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-15(27)25(3)14-21-23-19(12-20(22-2)24-21)16-6-5-11-26(13-16)31(28,29)18-9-7-17(30-4)8-10-18/h7-10,12,16H,5-6,11,13-14H2,1-4H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide?
N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide has a molecular weight of 447.56 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 95830255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).