3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid

C23H32N8O2S — CID 156562928

IUPAC3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCc1cnc(Nc2cc(CN3CCN(CCC#N)CC3)cc(NC3CCCN(C(=O)O)C3)n2)s1
InChIInChI=1S/C23H32N8O2S/c1-17-14-25-22(34-17)28-21-13-18(15-30-10-8-29(9-11-30)6-3-5-24)12-20(27-21)26-19-4-2-7-31(16-19)23(32)33/h12-14,19H,2-4,6-11,15-16H2,1H3,(H,32,33)(H2,25,26,27,28)
InChIKeyKUYWCDWQPMNTMV-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.18
Rot. Bonds8

About 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid

3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid (PubChem CID 156562928) has the molecular formula C23H32N8O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
PubChem CID156562928
Molecular FormulaC23H32N8O2S
Molecular Weight484.63 g/mol
Exact Mass484.24
IUPAC Name3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCc1cnc(Nc2cc(CN3CCN(CCC#N)CC3)cc(NC3CCCN(C(=O)O)C3)n2)s1
InChIInChI=1S/C23H32N8O2S/c1-17-14-25-22(34-17)28-21-13-18(15-30-10-8-29(9-11-30)6-3-5-24)12-20(27-21)26-19-4-2-7-31(16-19)23(32)33/h12-14,19H,2-4,6-11,15-16H2,1H3,(H,32,33)(H2,25,26,27,28)
InChIKeyKUYWCDWQPMNTMV-UHFFFAOYSA-N
XLogP3.18
TPSA120.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one
CID 146425150
3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 156562942
1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 163232623
1-[(3S)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 163600522
1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 163797919
1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 56942441
N-[6-[(1-benzylpiperidin-3-yl)methyl]-2-methylpyrimidin-4-yl]-5-methyl-1,3-thiazol-2-amine
CID 175659781
[3-[[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110269486
1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 156562910
1-[3-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 155985320
cyclopropyl-[3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 175658735
1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 152587476

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid (CID 156562928) is 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid is Cc1cnc(Nc2cc(CN3CCN(CCC#N)CC3)cc(NC3CCCN(C(=O)O)C3)n2)s1.
What is the InChIKey of 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The InChIKey is KUYWCDWQPMNTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2S/c1-17-14-25-22(34-17)28-21-13-18(15-30-10-8-29(9-11-30)6-3-5-24)12-20(27-21)26-19-4-2-7-31(16-19)23(32)33/h12-14,19H,2-4,6-11,15-16H2,1H3,(H,32,33)(H2,25,26,27,28).
What are the key properties of 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid has a molecular weight of 484.63 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 156562928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).