1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one

C20H22N6O2 — CID 123234162

IUPAC1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
SMILES[H]/N=C(\c1ccc(OC)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C#C)C1
InChIInChI=1S/C20H22N6O2/c1-3-16(27)26-10-4-5-14(11-26)25-20-17(19(22)23-12-24-20)18(21)13-6-8-15(28-2)9-7-13/h1,6-9,12,14,21H,4-5,10-11H2,2H3,(H3,22,23,24,25)/b21-18+
InChIKeyWSIFUXCXBOWQFE-DYTRJAOYSA-N
MW378.44 g/mol
LogP1.52
Rot. Bonds5

About 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one

1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one (PubChem CID 123234162) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
PubChem CID123234162
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
SMILES[H]/N=C(\c1ccc(OC)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C#C)C1
InChIInChI=1S/C20H22N6O2/c1-3-16(27)26-10-4-5-14(11-26)25-20-17(19(22)23-12-24-20)18(21)13-6-8-15(28-2)9-7-13/h1,6-9,12,14,21H,4-5,10-11H2,2H3,(H3,22,23,24,25)/b21-18+
InChIKeyWSIFUXCXBOWQFE-DYTRJAOYSA-N
XLogP1.52
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 145010968
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 144509700
4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942
5-(4-cyclohepta-1,3,5-trien-1-yloxybenzenecarboximidoyl)-4-N-(1-phosphanylpiperidin-3-yl)pyrimidine-4,6-diamine
CID 130319137
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one (CID 123234162) is 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one is [H]/N=C(\c1ccc(OC)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C#C)C1.
What is the InChIKey of 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one?
The InChIKey is WSIFUXCXBOWQFE-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-16(27)26-10-4-5-14(11-26)25-20-17(19(22)23-12-24-20)18(21)13-6-8-15(28-2)9-7-13/h1,6-9,12,14,21H,4-5,10-11H2,2H3,(H3,22,23,24,25)/b21-18+.
What are the key properties of 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one?
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one has a molecular weight of 378.44 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 123234162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).