5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine

C22H22N6O — CID 130430073

IUPAC5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(CC=C(C)C)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C22H22N6O/c1-15(2)10-13-28-18-7-5-4-6-17(18)20(27-28)22-24-14-19(29-3)21(26-22)25-16-8-11-23-12-9-16/h4-12,14H,13H2,1-3H3,(H,23,24,25,26)
InChIKeyILAAJZUJWZZUFG-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.61
Rot. Bonds6

About 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine

5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 130430073) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID130430073
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(CC=C(C)C)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C22H22N6O/c1-15(2)10-13-28-18-7-5-4-6-17(18)20(27-28)22-24-14-19(29-3)21(26-22)25-16-8-11-23-12-9-16/h4-12,14H,13H2,1-3H3,(H,23,24,25,26)
InChIKeyILAAJZUJWZZUFG-UHFFFAOYSA-N
XLogP4.61
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

BMS-181101 free base
CID 177836
1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 46887035
1-(2-ethoxyethyl)-3-ethyl-5-(4-methylpiperazin-1-yl)-N-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46888560
1-(2-ethoxyethyl)-3-ethyl-N7-(4-methylpyridin-2-yl)-N5-(piperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888595
1-(2-ethoxyethyl)-3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888597
1-(2-ethoxyethyl)-3-ethyl-N7-(4-methylpyridin-2-yl)-N5-(piperidin-4-ylmethyl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888659
Pyrazolo[1,5-b]pyridazine deriv. 18
CID 6539450
Pyrazolo pyrimidine, 5n
CID 44520818
Sdccggsk-0000064.P001
CID 44589696
N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)quinolin-3-amine
CID 24882198
Tdr79432
CID 7216437
N-butyl-4-[2-(4-fluorophenyl)-7-morpholino-pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 5275713

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (CID 130430073) is 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(CC=C(C)C)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is ILAAJZUJWZZUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-15(2)10-13-28-18-7-5-4-6-17(18)20(27-28)22-24-14-19(29-3)21(26-22)25-16-8-11-23-12-9-16/h4-12,14H,13H2,1-3H3,(H,23,24,25,26).
What are the key properties of 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 386.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[1-(3-methylbut-2-enyl)indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 130430073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).