3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine

C25H26N8O — CID 176846346

IUPAC3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine
SMILES[C-]#[N+]c1cc(OC)ccc1-c1cc(Cc2cnc3c(N)nccn23)c(N2CCC[C@@H](N)C2)cn1
InChIInChI=1S/C25H26N8O/c1-28-21-12-19(34-2)5-6-20(21)22-11-16(23(14-30-22)32-8-3-4-17(26)15-32)10-18-13-31-25-24(27)29-7-9-33(18)25/h5-7,9,11-14,17H,3-4,8,10,15,26H2,2H3,(H2,27,29)/t17-/m1/s1
InChIKeyKZDCBSVQHIBEHO-QGZVFWFLSA-N
MW454.54 g/mol
LogP3.45
Rot. Bonds5

About 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine

3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine (PubChem CID 176846346) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine
PubChem CID176846346
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine
SMILES[C-]#[N+]c1cc(OC)ccc1-c1cc(Cc2cnc3c(N)nccn23)c(N2CCC[C@@H](N)C2)cn1
InChIInChI=1S/C25H26N8O/c1-28-21-12-19(34-2)5-6-20(21)22-11-16(23(14-30-22)32-8-3-4-17(26)15-32)10-18-13-31-25-24(27)29-7-9-33(18)25/h5-7,9,11-14,17H,3-4,8,10,15,26H2,2H3,(H2,27,29)/t17-/m1/s1
InChIKeyKZDCBSVQHIBEHO-QGZVFWFLSA-N
XLogP3.45
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine with MolForge

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Related Compounds

3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-quinolin-6-yl-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine
CID 176553497
3-[[5-(3-aminopyrrolidin-1-yl)-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine
CID 176553504
(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
CID 170533953
(3S)-1-(5-methoxy-3-pyridinyl)piperidin-3-amine
CID 69206304
1-(3-methoxyphenyl)piperidin-3-amine;dihydrochloride
CID 168974066
1-(5-methoxy-2-methyl-4-pyridinyl)piperidin-3-amine
CID 106660795
2-[1-(2-amino-5-methoxyphenyl)piperidin-3-yl]ethanol
CID 107227048
4-[(3S)-3-aminopiperidin-1-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
CID 158519057
8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid
CID 59033360
(3S)-1-(8-methoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidin-3-amine
CID 141199081
2-[2-(4-aminopiperidin-1-yl)-5-methoxyphenyl]-1-(3-aminopyrazin-2-yl)ethanone
CID 147658932
1-(4-ethoxy-2-fluorophenyl)piperidin-3-amine
CID 65202172

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine?
The IUPAC name of 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine (CID 176846346) is 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine.
What is the SMILES notation for 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine?
The canonical SMILES for 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine is [C-]#[N+]c1cc(OC)ccc1-c1cc(Cc2cnc3c(N)nccn23)c(N2CCC[C@@H](N)C2)cn1.
What is the InChIKey of 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine?
The InChIKey is KZDCBSVQHIBEHO-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N8O/c1-28-21-12-19(34-2)5-6-20(21)22-11-16(23(14-30-22)32-8-3-4-17(26)15-32)10-18-13-31-25-24(27)29-7-9-33(18)25/h5-7,9,11-14,17H,3-4,8,10,15,26H2,2H3,(H2,27,29)/t17-/m1/s1.
What are the key properties of 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine?
3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 454.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3R)-3-aminopiperidin-1-yl]-2-(2-isocyano-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 176846346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).