2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

C26H27N7O3 — CID 122551697

IUPAC2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESCOc1ccccc1C1CCc2nc3ccc(-c4cnc(N5CCN(CC(=O)O)CC5)nc4)nc3n21
InChIInChI=1S/C26H27N7O3/c1-36-22-5-3-2-4-18(22)21-8-9-23-29-20-7-6-19(30-25(20)33(21)23)17-14-27-26(28-15-17)32-12-10-31(11-13-32)16-24(34)35/h2-7,14-15,21H,8-13,16H2,1H3,(H,34,35)
InChIKeyRROYCRUUWHVBCL-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.64
Rot. Bonds6

About 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 122551697) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
PubChem CID122551697
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESCOc1ccccc1C1CCc2nc3ccc(-c4cnc(N5CCN(CC(=O)O)CC5)nc4)nc3n21
InChIInChI=1S/C26H27N7O3/c1-36-22-5-3-2-4-18(22)21-8-9-23-29-20-7-6-19(30-25(20)33(21)23)17-14-27-26(28-15-17)32-12-10-31(11-13-32)16-24(34)35/h2-7,14-15,21H,8-13,16H2,1H3,(H,34,35)
InChIKeyRROYCRUUWHVBCL-UHFFFAOYSA-N
XLogP2.64
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (CID 122551697) is 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is COc1ccccc1C1CCc2nc3ccc(-c4cnc(N5CCN(CC(=O)O)CC5)nc4)nc3n21.
What is the InChIKey of 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is RROYCRUUWHVBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-36-22-5-3-2-4-18(22)21-8-9-23-29-20-7-6-19(30-25(20)33(21)23)17-14-27-26(28-15-17)32-12-10-31(11-13-32)16-24(34)35/h2-7,14-15,21H,8-13,16H2,1H3,(H,34,35).
What are the key properties of 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 485.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 122551697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).