4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine

C21H20N8 — CID 59024207

IUPAC4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNCCn1ccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)ccc21
InChIInChI=1S/C21H20N8/c22-5-8-29-7-4-14-9-13(1-2-18(14)29)17-11-16(10-15-12-25-28-20(15)17)26-19-3-6-24-21(23)27-19/h1-4,6-7,9-12H,5,8,22H2,(H,25,28)(H3,23,24,26,27)
InChIKeyQTQGCDOECUVLHB-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.26
Rot. Bonds5

About 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine

4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 59024207) has the molecular formula C21H20N8 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID59024207
Molecular FormulaC21H20N8
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNCCn1ccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)ccc21
InChIInChI=1S/C21H20N8/c22-5-8-29-7-4-14-9-13(1-2-18(14)29)17-11-16(10-15-12-25-28-20(15)17)26-19-3-6-24-21(23)27-19/h1-4,6-7,9-12H,5,8,22H2,(H,25,28)(H3,23,24,26,27)
InChIKeyQTQGCDOECUVLHB-UHFFFAOYSA-N
XLogP3.26
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine (CID 59024207) is 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine is NCCn1ccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)ccc21.
What is the InChIKey of 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is QTQGCDOECUVLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8/c22-5-8-29-7-4-14-9-13(1-2-18(14)29)17-11-16(10-15-12-25-28-20(15)17)26-19-3-6-24-21(23)27-19/h1-4,6-7,9-12H,5,8,22H2,(H,25,28)(H3,23,24,26,27).
What are the key properties of 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 384.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59024207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).