1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone

C27H37N5O — CID 124943483

IUPAC1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone
SMILESCc1cccnc1Nc1cccc([C@H]2CCCN(C(=O)CC3=CC(C)(C)NC(C)(C)C3)C2)n1
InChIInChI=1S/C27H37N5O/c1-19-9-7-13-28-25(19)30-23-12-6-11-22(29-23)21-10-8-14-32(18-21)24(33)15-20-16-26(2,3)31-27(4,5)17-20/h6-7,9,11-13,16,21,31H,8,10,14-15,17-18H2,1-5H3,(H,28,29,30)/t21-/m0/s1
InChIKeyBCVSYZZPAXXWIM-NRFANRHFSA-N
MW447.63 g/mol
LogP5.10
Rot. Bonds5

About 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone

1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone (PubChem CID 124943483) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone
PubChem CID124943483
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone
SMILESCc1cccnc1Nc1cccc([C@H]2CCCN(C(=O)CC3=CC(C)(C)NC(C)(C)C3)C2)n1
InChIInChI=1S/C27H37N5O/c1-19-9-7-13-28-25(19)30-23-12-6-11-22(29-23)21-10-8-14-32(18-21)24(33)15-20-16-26(2,3)31-27(4,5)17-20/h6-7,9,11-13,16,21,31H,8,10,14-15,17-18H2,1-5H3,(H,28,29,30)/t21-/m0/s1
InChIKeyBCVSYZZPAXXWIM-NRFANRHFSA-N
XLogP5.10
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxycyclohexyl)-1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
CID 124997525
2-(2,4-difluorophenoxy)-1-[3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110093714
2-[(3R)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 95835904
6-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-methyl-2-pyridinyl)pyridin-2-amine
CID 110265515
6-[(3R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-methyl-2-pyridinyl)pyridin-2-amine
CID 95835978
2-methoxy-1-[(2S)-2-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95835160
1-[2-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110265055
N-(3-methyl-2-pyridinyl)-6-(1-morpholin-4-ylsulfonylpiperidin-3-yl)pyridin-2-amine
CID 110265497
4-[4-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 110093921
1-[(3S)-3-[6-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95835868
2-methoxy-1-[(3R)-3-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124969001
2-[N-methyl-4-[[3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methyl]anilino]ethanol
CID 110265525

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone?
The IUPAC name of 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone (CID 124943483) is 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone is Cc1cccnc1Nc1cccc([C@H]2CCCN(C(=O)CC3=CC(C)(C)NC(C)(C)C3)C2)n1.
What is the InChIKey of 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone?
The InChIKey is BCVSYZZPAXXWIM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37N5O/c1-19-9-7-13-28-25(19)30-23-12-6-11-22(29-23)21-10-8-14-32(18-21)24(33)15-20-16-26(2,3)31-27(4,5)17-20/h6-7,9,11-13,16,21,31H,8,10,14-15,17-18H2,1-5H3,(H,28,29,30)/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone?
1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone has a molecular weight of 447.63 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)ethanone is sourced from PubChem (CID 124943483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).