N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine

C22H31N5O2 — CID 144697211

IUPACN-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine
SMILESCCCN(CC(C)(C)C)c1cc(-c2n[nH]c3ccc(OCCOC)cc23)ncn1
InChIInChI=1S/C22H31N5O2/c1-6-9-27(14-22(2,3)4)20-13-19(23-15-24-20)21-17-12-16(29-11-10-28-5)7-8-18(17)25-26-21/h7-8,12-13,15H,6,9-11,14H2,1-5H3,(H,25,26)
InChIKeySGKJIGKXJPNBAD-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.31
Rot. Bonds9

About N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine

N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine (PubChem CID 144697211) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine
PubChem CID144697211
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine
SMILESCCCN(CC(C)(C)C)c1cc(-c2n[nH]c3ccc(OCCOC)cc23)ncn1
InChIInChI=1S/C22H31N5O2/c1-6-9-27(14-22(2,3)4)20-13-19(23-15-24-20)21-17-12-16(29-11-10-28-5)7-8-18(17)25-26-21/h7-8,12-13,15H,6,9-11,14H2,1-5H3,(H,25,26)
InChIKeySGKJIGKXJPNBAD-UHFFFAOYSA-N
XLogP4.31
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine?
The IUPAC name of N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine (CID 144697211) is N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine.
What is the SMILES notation for N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine?
The canonical SMILES for N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine is CCCN(CC(C)(C)C)c1cc(-c2n[nH]c3ccc(OCCOC)cc23)ncn1.
What is the InChIKey of N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine?
The InChIKey is SGKJIGKXJPNBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-6-9-27(14-22(2,3)4)20-13-19(23-15-24-20)21-17-12-16(29-11-10-28-5)7-8-18(17)25-26-21/h7-8,12-13,15H,6,9-11,14H2,1-5H3,(H,25,26).
What are the key properties of N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine?
N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine has a molecular weight of 397.52 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]-N-propylpyrimidin-4-amine is sourced from PubChem (CID 144697211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).