N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide

C22H22N6O2 — CID 146209030

IUPACN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide
SMILESCOc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)ncn2)c1
InChIInChI=1S/C22H22N6O2/c1-13-17-9-15(6-7-18(17)28-27-13)19-10-20(25-12-24-19)22(29)26-21(11-23)14-4-3-5-16(8-14)30-2/h3-10,12,21H,11,23H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyJJACAHSYGPZIPE-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.77
Rot. Bonds6

About N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide

N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide (PubChem CID 146209030) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide
PubChem CID146209030
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide
SMILESCOc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)ncn2)c1
InChIInChI=1S/C22H22N6O2/c1-13-17-9-15(6-7-18(17)28-27-13)19-10-20(25-12-24-19)22(29)26-21(11-23)14-4-3-5-16(8-14)30-2/h3-10,12,21H,11,23H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyJJACAHSYGPZIPE-UHFFFAOYSA-N
XLogP2.77
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide (CID 146209030) is N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide is COc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)ncn2)c1.
What is the InChIKey of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide?
The InChIKey is JJACAHSYGPZIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13-17-9-15(6-7-18(17)28-27-13)19-10-20(25-12-24-19)22(29)26-21(11-23)14-4-3-5-16(8-14)30-2/h3-10,12,21H,11,23H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide?
N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 146209030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).