2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C25H24ClN7O — CID 166964289

IUPAC2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCOc1ccccc1CN(C)c1cc(-c2cn[nH]c2)n2nc(CNc3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C25H24ClN7O/c1-32(16-17-5-3-4-6-23(17)34-2)24-12-22(18-13-28-29-14-18)33-25(30-24)11-21(31-33)15-27-20-9-7-19(26)8-10-20/h3-14,27H,15-16H2,1-2H3,(H,28,29)
InChIKeyPSFVHHDNZQFWNG-UHFFFAOYSA-N
MW473.97 g/mol
LogP5.03
Rot. Bonds8

About 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 166964289) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID166964289
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC Name2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCOc1ccccc1CN(C)c1cc(-c2cn[nH]c2)n2nc(CNc3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C25H24ClN7O/c1-32(16-17-5-3-4-6-23(17)34-2)24-12-22(18-13-28-29-14-18)33-25(30-24)11-21(31-33)15-27-20-9-7-19(26)8-10-20/h3-14,27H,15-16H2,1-2H3,(H,28,29)
InChIKeyPSFVHHDNZQFWNG-UHFFFAOYSA-N
XLogP5.03
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.97
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 166964289) is 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is COc1ccccc1CN(C)c1cc(-c2cn[nH]c2)n2nc(CNc3ccc(Cl)cc3)cc2n1.
What is the InChIKey of 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is PSFVHHDNZQFWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-32(16-17-5-3-4-6-23(17)34-2)24-12-22(18-13-28-29-14-18)33-25(30-24)11-21(31-33)15-27-20-9-7-19(26)8-10-20/h3-14,27H,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 473.97 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloroanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 166964289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).