(5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

C23H22ClN7O2 — CID 42099580

IUPAC(5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C23H22ClN7O2/c1-15-3-6-17(7-4-15)31-22-20(27-28-31)21(25-14-26-22)29-9-11-30(12-10-29)23(32)18-13-16(24)5-8-19(18)33-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyVLMJPFMFYPMAQS-UHFFFAOYSA-N
MW463.93 g/mol
LogP3.14
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 42099580) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID42099580
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C23H22ClN7O2/c1-15-3-6-17(7-4-15)31-22-20(27-28-31)21(25-14-26-22)29-9-11-30(12-10-29)23(32)18-13-16(24)5-8-19(18)33-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyVLMJPFMFYPMAQS-UHFFFAOYSA-N
XLogP3.14
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 42099580) is (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is VLMJPFMFYPMAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-15-3-6-17(7-4-15)31-22-20(27-28-31)21(25-14-26-22)29-9-11-30(12-10-29)23(32)18-13-16(24)5-8-19(18)33-2/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 463.93 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42099580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).