2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine

C32H38N12O3 — CID 160651239

IUPAC2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1cc(C)n(-c2nc(N)cc(-c3cccc(N4CCOCC4)n3)n2)n1.Cc1nc(N)cc(-c2cccc([N+]3([O-])CCOCC3)n2)n1
InChIInChI=1S/C18H21N7O.C14H17N5O2/c1-12-10-13(2)25(23-12)18-21-15(11-16(19)22-18)14-4-3-5-17(20-14)24-6-8-26-9-7-24;1-10-16-12(9-13(15)17-10)11-3-2-4-14(18-11)19(20)5-7-21-8-6-19/h3-5,10-11H,6-9H2,1-2H3,(H2,19,21,22);2-4,9H,5-8H2,1H3,(H2,15,16,17)
InChIKeyRKLHVWKULKFAKQ-UHFFFAOYSA-N
MW638.74 g/mol
LogP3.02
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine

2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 160651239) has the molecular formula C32H38N12O3 and a molecular weight of 638.74 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID160651239
Molecular FormulaC32H38N12O3
Molecular Weight638.74 g/mol
Exact Mass638.32
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1cc(C)n(-c2nc(N)cc(-c3cccc(N4CCOCC4)n3)n2)n1.Cc1nc(N)cc(-c2cccc([N+]3([O-])CCOCC3)n2)n1
InChIInChI=1S/C18H21N7O.C14H17N5O2/c1-12-10-13(2)25(23-12)18-21-15(11-16(19)22-18)14-4-3-5-17(20-14)24-6-8-26-9-7-24;1-10-16-12(9-13(15)17-10)11-3-2-4-14(18-11)19(20)5-7-21-8-6-19/h3-5,10-11H,6-9H2,1-2H3,(H2,19,21,22);2-4,9H,5-8H2,1H3,(H2,15,16,17)
InChIKeyRKLHVWKULKFAKQ-UHFFFAOYSA-N
XLogP3.02
TPSA191.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(morpholin-4-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25069914
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-{6-[(2-methoxyethyl)(methyl)amino]pyridin-2-yl}pyrimidin-4-yl]acetamide
CID 25074004
6-(aminomethyl)pyridin-2-amine;6-(aminomethyl)-1H-pyridin-2-one;(3,5-dimethylpyrazol-1-yl)methanamine;(3,5-dimethyl-1,2,4-triazol-1-yl)methanamine;(6-methyl-2-pyridinyl)methanamine;morpholin-3-ylmethanamine;piperidin-2-ylmethanamine;[6-(trifluoromethyl)-2-pyridinyl]methanamine
CID 161252414
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyrimidin-2-amine
CID 117078660
1-(2-ethoxyethyl)-3-ethyl-7-N-(6-methyl-2-pyridinyl)-5-N-(2-morpholin-4-ylethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 11568712
1-(2-ethoxyethyl)-3-ethyl-5-(4-methylpiperazin-1-yl)-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 11582637
methyl N-[2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-yl]carbamate
CID 25069600
2-(3,5-Dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine
CID 25074314
2-(3,5-Dimethylpyrazol-1-yl)-6-(4-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine
CID 25074315
2-(3,5-Dimethylpyrazol-1-yl)-6-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-4-amine
CID 25074317
1-(2-ethoxyethyl)-N-(6-methyl-2-pyridinyl)-5-piperazin-1-yl-3-(piperidin-1-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 57794520
4-[4-Morpholin-4-yl-6-(6-pyrazol-1-ylpyridazin-3-yl)-1,3,5-triazin-2-yl]morpholine
CID 58507843

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine (CID 160651239) is 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine is Cc1cc(C)n(-c2nc(N)cc(-c3cccc(N4CCOCC4)n3)n2)n1.Cc1nc(N)cc(-c2cccc([N+]3([O-])CCOCC3)n2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is RKLHVWKULKFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O.C14H17N5O2/c1-12-10-13(2)25(23-12)18-21-15(11-16(19)22-18)14-4-3-5-17(20-14)24-6-8-26-9-7-24;1-10-16-12(9-13(15)17-10)11-3-2-4-14(18-11)19(20)5-7-21-8-6-19/h3-5,10-11H,6-9H2,1-2H3,(H2,19,21,22);2-4,9H,5-8H2,1H3,(H2,15,16,17).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine?
2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 638.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-6-(6-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine;2-methyl-6-[6-(4-oxidomorpholin-4-ium-4-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 160651239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).