2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid

C27H29N9O3 — CID 155103035

IUPAC2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESCN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C27H29N9O3/c1-32(2)15-18-4-3-5-22-21(18)14-29-36(22)26-24-25(35(17-28-24)16-23(38)39)30-27(31-26)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h3-9,14,17,37H,10-13,15-16H2,1-2H3,(H,38,39)
InChIKeyUHIFIMFCTWGIRN-UHFFFAOYSA-N
MW527.59 g/mol
LogP2.34
Rot. Bonds7

About 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid

2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (PubChem CID 155103035) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
PubChem CID155103035
Molecular FormulaC27H29N9O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESCN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C27H29N9O3/c1-32(2)15-18-4-3-5-22-21(18)14-29-36(22)26-24-25(35(17-28-24)16-23(38)39)30-27(31-26)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h3-9,14,17,37H,10-13,15-16H2,1-2H3,(H,38,39)
InChIKeyUHIFIMFCTWGIRN-UHFFFAOYSA-N
XLogP2.34
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (CID 155103035) is 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is CN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The InChIKey is UHIFIMFCTWGIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-32(2)15-18-4-3-5-22-21(18)14-29-36(22)26-24-25(35(17-28-24)16-23(38)39)30-27(31-26)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h3-9,14,17,37H,10-13,15-16H2,1-2H3,(H,38,39).
What are the key properties of 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid has a molecular weight of 527.59 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 155103035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).