acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine

C22H21N7O2S — CID 66791119

IUPACacetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.NCc1ccc2sc(-c3cc(-c4cnc(N)nc4N)cc4cn[nH]c34)cc2c1
InChIInChI=1S/C20H17N7S.C2H4O2/c21-7-10-1-2-16-12(3-10)6-17(28-16)14-5-11(4-13-8-25-27-18(13)14)15-9-24-20(23)26-19(15)22;1-2(3)4/h1-6,8-9H,7,21H2,(H,25,27)(H4,22,23,24,26);1H3,(H,3,4)
InChIKeySFIKPLLRRSHNKI-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.62
Rot. Bonds3

About acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine

acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 66791119) has the molecular formula C22H21N7O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameacetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID66791119
Molecular FormulaC22H21N7O2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Nameacetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.NCc1ccc2sc(-c3cc(-c4cnc(N)nc4N)cc4cn[nH]c34)cc2c1
InChIInChI=1S/C20H17N7S.C2H4O2/c21-7-10-1-2-16-12(3-10)6-17(28-16)14-5-11(4-13-8-25-27-18(13)14)15-9-24-20(23)26-19(15)22;1-2(3)4/h1-6,8-9H,7,21H2,(H,25,27)(H4,22,23,24,26);1H3,(H,3,4)
InChIKeySFIKPLLRRSHNKI-UHFFFAOYSA-N
XLogP3.62
TPSA169.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine (CID 66791119) is acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine is CC(=O)O.NCc1ccc2sc(-c3cc(-c4cnc(N)nc4N)cc4cn[nH]c34)cc2c1.
What is the InChIKey of acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is SFIKPLLRRSHNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7S.C2H4O2/c21-7-10-1-2-16-12(3-10)6-17(28-16)14-5-11(4-13-8-25-27-18(13)14)15-9-24-20(23)26-19(15)22;1-2(3)4/h1-6,8-9H,7,21H2,(H,25,27)(H4,22,23,24,26);1H3,(H,3,4).
What are the key properties of acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine?
acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 447.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66791119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).