N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine

C21H22N6O — CID 117072981

IUPACN-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine
SMILESCc1nc(Nc2ccc3[nH]ncc3c2)cc(OC[C@@H](N)Cc2ccccc2)n1
InChIInChI=1S/C21H22N6O/c1-14-24-20(26-18-7-8-19-16(10-18)12-23-27-19)11-21(25-14)28-13-17(22)9-15-5-3-2-4-6-15/h2-8,10-12,17H,9,13,22H2,1H3,(H,23,27)(H,24,25,26)/t17-/m0/s1
InChIKeySJQVUZYNMCNYKN-KRWDZBQOSA-N
MW374.45 g/mol
LogP3.35
Rot. Bonds7

About N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine

N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine (PubChem CID 117072981) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine
PubChem CID117072981
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine
SMILESCc1nc(Nc2ccc3[nH]ncc3c2)cc(OC[C@@H](N)Cc2ccccc2)n1
InChIInChI=1S/C21H22N6O/c1-14-24-20(26-18-7-8-19-16(10-18)12-23-27-19)11-21(25-14)28-13-17(22)9-15-5-3-2-4-6-15/h2-8,10-12,17H,9,13,22H2,1H3,(H,23,27)(H,24,25,26)/t17-/m0/s1
InChIKeySJQVUZYNMCNYKN-KRWDZBQOSA-N
XLogP3.35
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine?
The IUPAC name of N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine (CID 117072981) is N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine is Cc1nc(Nc2ccc3[nH]ncc3c2)cc(OC[C@@H](N)Cc2ccccc2)n1.
What is the InChIKey of N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine?
The InChIKey is SJQVUZYNMCNYKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-24-20(26-18-7-8-19-16(10-18)12-23-27-19)11-21(25-14)28-13-17(22)9-15-5-3-2-4-6-15/h2-8,10-12,17H,9,13,22H2,1H3,(H,23,27)(H,24,25,26)/t17-/m0/s1.
What are the key properties of N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine?
N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine has a molecular weight of 374.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S)-2-amino-3-phenylpropoxy]-2-methylpyrimidin-4-yl]-1H-indazol-5-amine is sourced from PubChem (CID 117072981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).