1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C25H27N5O — CID 171147514

IUPAC1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cccnc1Nc1cnc(CC2CCN(C(=O)C=Cc3ccccc3)CC2)cn1
InChIInChI=1S/C25H27N5O/c1-19-6-5-13-26-25(19)29-23-18-27-22(17-28-23)16-21-11-14-30(15-12-21)24(31)10-9-20-7-3-2-4-8-20/h2-10,13,17-18,21H,11-12,14-16H2,1H3,(H,26,28,29)
InChIKeyBXJHGFHHHNVLKW-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 171147514) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID171147514
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cccnc1Nc1cnc(CC2CCN(C(=O)C=Cc3ccccc3)CC2)cn1
InChIInChI=1S/C25H27N5O/c1-19-6-5-13-26-25(19)29-23-18-27-22(17-28-23)16-21-11-14-30(15-12-21)24(31)10-9-20-7-3-2-4-8-20/h2-10,13,17-18,21H,11-12,14-16H2,1H3,(H,26,28,29)
InChIKeyBXJHGFHHHNVLKW-UHFFFAOYSA-N
XLogP4.42
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

3-(1-methylpyrazol-4-yl)-1-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171147335
(E)-3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132771672
3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171147541
(E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766486
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012331
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012330
(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132777960
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132764396
(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 75407724
1-[(E)-3-phenylprop-2-enoyl]-N-(2-pyridin-2-ylethyl)piperidine-4-carboxamide
CID 24644222
1-[(E)-3-phenylprop-2-enoyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-4-carboxamide
CID 32951936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 171147514) is 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is Cc1cccnc1Nc1cnc(CC2CCN(C(=O)C=Cc3ccccc3)CC2)cn1.
What is the InChIKey of 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is BXJHGFHHHNVLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-19-6-5-13-26-25(19)29-23-18-27-22(17-28-23)16-21-11-14-30(15-12-21)24(31)10-9-20-7-3-2-4-8-20/h2-10,13,17-18,21H,11-12,14-16H2,1H3,(H,26,28,29).
What are the key properties of 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 413.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171147514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).