5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one

C24H32N6O3 — CID 154195621

IUPAC5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one
SMILESCNc1cc(-c2c[nH]c(=O)c(N[C@@H]3CCCN(C(=O)C=CCN4CCOCC4)C3)c2)ccn1
InChIInChI=1S/C24H32N6O3/c1-25-22-15-18(6-7-26-22)19-14-21(24(32)27-16-19)28-20-4-2-9-30(17-20)23(31)5-3-8-29-10-12-33-13-11-29/h3,5-7,14-16,20,28H,2,4,8-13,17H2,1H3,(H,25,26)(H,27,32)/t20-/m1/s1
InChIKeyHZZYTSOBMNGFKG-HXUWFJFHSA-N
MW452.56 g/mol
LogP1.77
Rot. Bonds7

About 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one

5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one (PubChem CID 154195621) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one
PubChem CID154195621
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one
SMILESCNc1cc(-c2c[nH]c(=O)c(N[C@@H]3CCCN(C(=O)C=CCN4CCOCC4)C3)c2)ccn1
InChIInChI=1S/C24H32N6O3/c1-25-22-15-18(6-7-26-22)19-14-21(24(32)27-16-19)28-20-4-2-9-30(17-20)23(31)5-3-8-29-10-12-33-13-11-29/h3,5-7,14-16,20,28H,2,4,8-13,17H2,1H3,(H,25,26)(H,27,32)/t20-/m1/s1
InChIKeyHZZYTSOBMNGFKG-HXUWFJFHSA-N
XLogP1.77
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251363
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 118251484
3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123800981
5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
CID 118250833
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250764
3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251369
5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 123694858
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251158
5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251027
3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118386501
3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123976002
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251445

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one (CID 154195621) is 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one is CNc1cc(-c2c[nH]c(=O)c(N[C@@H]3CCCN(C(=O)C=CCN4CCOCC4)C3)c2)ccn1.
What is the InChIKey of 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one?
The InChIKey is HZZYTSOBMNGFKG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-25-22-15-18(6-7-26-22)19-14-21(24(32)27-16-19)28-20-4-2-9-30(17-20)23(31)5-3-8-29-10-12-33-13-11-29/h3,5-7,14-16,20,28H,2,4,8-13,17H2,1H3,(H,25,26)(H,27,32)/t20-/m1/s1.
What are the key properties of 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one?
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one has a molecular weight of 452.56 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 154195621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).