1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

C23H30N6O2 — CID 156562934

IUPAC1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ccccn3)n2)C1
InChIInChI=1S/C23H30N6O2/c1-2-23(30)29-9-5-6-19(17-29)25-21-14-18(16-28-10-12-31-13-11-28)15-22(27-21)26-20-7-3-4-8-24-20/h2-4,7-8,14-15,19H,1,5-6,9-13,16-17H2,(H2,24,25,26,27)
InChIKeyYDSUUUSGAAONPZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.64
Rot. Bonds7

About 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156562934) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID156562934
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ccccn3)n2)C1
InChIInChI=1S/C23H30N6O2/c1-2-23(30)29-9-5-6-19(17-29)25-21-14-18(16-28-10-12-31-13-11-28)15-22(27-21)26-20-7-3-4-8-24-20/h2-4,7-8,14-15,19H,1,5-6,9-13,16-17H2,(H2,24,25,26,27)
InChIKeyYDSUUUSGAAONPZ-UHFFFAOYSA-N
XLogP2.64
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 146438379
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-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 156562950
1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 163232595
1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 163232657
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-[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-[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-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide
CID 56941430
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 156562934) is 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ccccn3)n2)C1.
What is the InChIKey of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YDSUUUSGAAONPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-2-23(30)29-9-5-6-19(17-29)25-21-14-18(16-28-10-12-31-13-11-28)15-22(27-21)26-20-7-3-4-8-24-20/h2-4,7-8,14-15,19H,1,5-6,9-13,16-17H2,(H2,24,25,26,27).
What are the key properties of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 422.53 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156562934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).