3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one

C24H31N5O2 — CID 118250950

IUPAC3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCNC/C=C/C(=O)N1CCCC(N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C24H31N5O2/c1-25-10-2-5-23(30)28-13-3-4-21(17-28)29(16-18-6-7-18)22-14-20(15-27-24(22)31)19-8-11-26-12-9-19/h2,5,8-9,11-12,14-15,18,21,25H,3-4,6-7,10,13,16-17H2,1H3,(H,27,31)/b5-2+
InChIKeyJJARQXJCVZSCPS-GORDUTHDSA-N
MW421.55 g/mol
LogP2.42
Rot. Bonds8

About 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one

3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 118250950) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID118250950
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESCNC/C=C/C(=O)N1CCCC(N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C24H31N5O2/c1-25-10-2-5-23(30)28-13-3-4-21(17-28)29(16-18-6-7-18)22-14-20(15-27-24(22)31)19-8-11-26-12-9-19/h2,5,8-9,11-12,14-15,18,21,25H,3-4,6-7,10,13,16-17H2,1H3,(H,27,31)/b5-2+
InChIKeyJJARQXJCVZSCPS-GORDUTHDSA-N
XLogP2.42
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250783
3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123612260
3-[cyclopropylmethyl-[(3R)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 123289487
3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251350
3-[cyclopropylmethyl-[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 154128045
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251046
3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123141950
3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251096
3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123529227
3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251095
3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123798381
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250847

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 118250950) is 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is CNC/C=C/C(=O)N1CCCC(N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1.
What is the InChIKey of 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is JJARQXJCVZSCPS-GORDUTHDSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-25-10-2-5-23(30)28-13-3-4-21(17-28)29(16-18-6-7-18)22-14-20(15-27-24(22)31)19-8-11-26-12-9-19/h2,5,8-9,11-12,14-15,18,21,25H,3-4,6-7,10,13,16-17H2,1H3,(H,27,31)/b5-2+.
What are the key properties of 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 421.55 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118250950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).