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

C24H26N6O2 — CID 118251484

IUPAC5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
SMILESCNc1cc(-c2c[nH]c(=O)c(N[C@@H]3CCN(C(=O)/C=C/Cc4ccccn4)C3)c2)ccn1
InChIInChI=1S/C24H26N6O2/c1-25-22-14-17(8-11-27-22)18-13-21(24(32)28-15-18)29-20-9-12-30(16-20)23(31)7-4-6-19-5-2-3-10-26-19/h2-5,7-8,10-11,13-15,20,29H,6,9,12,16H2,1H3,(H,25,27)(H,28,32)/b7-4+/t20-/m1/s1
InChIKeyWRMNQIPBDWVKMQ-WWPOYFSUSA-N
MW430.51 g/mol
LogP2.69
Rot. Bonds7

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

5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one (PubChem CID 118251484) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
PubChem CID118251484
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
SMILESCNc1cc(-c2c[nH]c(=O)c(N[C@@H]3CCN(C(=O)/C=C/Cc4ccccn4)C3)c2)ccn1
InChIInChI=1S/C24H26N6O2/c1-25-22-14-17(8-11-27-22)18-13-21(24(32)28-15-18)29-20-9-12-30(16-20)23(31)7-4-6-19-5-2-3-10-26-19/h2-5,7-8,10-11,13-15,20,29H,6,9,12,16H2,1H3,(H,25,27)(H,28,32)/b7-4+/t20-/m1/s1
InChIKeyWRMNQIPBDWVKMQ-WWPOYFSUSA-N
XLogP2.69
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one with MolForge

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Related Compounds

5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251027
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one
CID 154195621
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
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251445
3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123976002
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023
3-[[(3R)-1-(4-piperidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123800981
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250764
3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251558
5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251363
3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251369

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 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) is 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one is CNc1cc(-c2c[nH]c(=O)c(N[C@@H]3CCN(C(=O)/C=C/Cc4ccccn4)C3)c2)ccn1.
What is the InChIKey of 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The InChIKey is WRMNQIPBDWVKMQ-WWPOYFSUSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-25-22-14-17(8-11-27-22)18-13-21(24(32)28-15-18)29-20-9-12-30(16-20)23(31)7-4-6-19-5-2-3-10-26-19/h2-5,7-8,10-11,13-15,20,29H,6,9,12,16H2,1H3,(H,25,27)(H,28,32)/b7-4+/t20-/m1/s1.
What are the key properties of 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one?
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one has a molecular weight of 430.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 118251484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).