(3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid

C21H27N5O3 — CID 66676630

IUPAC(3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cccc(C[C@H]3C(C)N(C(=O)O)CCN3C)c2)cn1
InChIInChI=1S/C21H27N5O3/c1-14-7-8-18(13-22-14)24-20(27)23-17-6-4-5-16(11-17)12-19-15(2)26(21(28)29)10-9-25(19)3/h4-8,11,13,15,19H,9-10,12H2,1-3H3,(H,28,29)(H2,23,24,27)/t15?,19-/m0/s1
InChIKeyAEFGYXMBKCLJLO-FUBQLUNQSA-N
MW397.48 g/mol
LogP3.26
Rot. Bonds4

About (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid

(3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 66676630) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID66676630
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cccc(C[C@H]3C(C)N(C(=O)O)CCN3C)c2)cn1
InChIInChI=1S/C21H27N5O3/c1-14-7-8-18(13-22-14)24-20(27)23-17-6-4-5-16(11-17)12-19-15(2)26(21(28)29)10-9-25(19)3/h4-8,11,13,15,19H,9-10,12H2,1-3H3,(H,28,29)(H2,23,24,27)/t15?,19-/m0/s1
InChIKeyAEFGYXMBKCLJLO-FUBQLUNQSA-N
XLogP3.26
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 91079252
1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677091
1-(3-hydroxyphenyl)-3-(6-methyl-3-pyridinyl)urea
CID 108895931
1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 58964374
1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676685
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
(2S)-2-ethoxycarbonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68548929
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
1-(3,5-difluorophenyl)-3-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 155673810
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928

Frequently Asked Questions

What is the IUPAC name of (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid (CID 66676630) is (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid is Cc1ccc(NC(=O)Nc2cccc(C[C@H]3C(C)N(C(=O)O)CCN3C)c2)cn1.
What is the InChIKey of (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is AEFGYXMBKCLJLO-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-7-8-18(13-22-14)24-20(27)23-17-6-4-5-16(11-17)12-19-15(2)26(21(28)29)10-9-25(19)3/h4-8,11,13,15,19H,9-10,12H2,1-3H3,(H,28,29)(H2,23,24,27)/t15?,19-/m0/s1.
What are the key properties of (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?
(3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66676630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).