5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C29H21ClN6O2 — CID 134307696

IUPAC5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ncc(Cl)cn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C29H21ClN6O2/c1-38-22-14-12-19(13-15-22)24-26(34-29-31-16-21(30)17-32-29)33-27-23(18-8-4-2-5-9-18)25(35-36(27)28(24)37)20-10-6-3-7-11-20/h2-17,35H,1H3,(H,31,32,34)
InChIKeyUMLPJMMDAIYLEW-UHFFFAOYSA-N
MW520.98 g/mol
LogP6.22
Rot. Bonds6

About 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307696) has the molecular formula C29H21ClN6O2 and a molecular weight of 520.98 g/mol. Its IUPAC name is 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307696
Molecular FormulaC29H21ClN6O2
Molecular Weight520.98 g/mol
Exact Mass520.14
IUPAC Name5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ncc(Cl)cn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C29H21ClN6O2/c1-38-22-14-12-19(13-15-22)24-26(34-29-31-16-21(30)17-32-29)33-27-23(18-8-4-2-5-9-18)25(35-36(27)28(24)37)20-10-6-3-7-11-20/h2-17,35H,1H3,(H,31,32,34)
InChIKeyUMLPJMMDAIYLEW-UHFFFAOYSA-N
XLogP6.22
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307696) is 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ncc(Cl)cn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UMLPJMMDAIYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN6O2/c1-38-22-14-12-19(13-15-22)24-26(34-29-31-16-21(30)17-32-29)33-27-23(18-8-4-2-5-9-18)25(35-36(27)28(24)37)20-10-6-3-7-11-20/h2-17,35H,1H3,(H,31,32,34).
What are the key properties of 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 520.98 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloropyrimidin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).