7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine

C22H21ClN6O — CID 86675255

IUPAC7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine
SMILESCOc1ccc(Cn2cc3nc(-c4ccc(N5CCCC5)nc4)nc(Cl)c3n2)cc1
InChIInChI=1S/C22H21ClN6O/c1-30-17-7-4-15(5-8-17)13-29-14-18-20(27-29)21(23)26-22(25-18)16-6-9-19(24-12-16)28-10-2-3-11-28/h4-9,12,14H,2-3,10-11,13H2,1H3
InChIKeySWXKTPIUJZMIGT-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.20
Rot. Bonds5

About 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine

7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine (PubChem CID 86675255) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine
PubChem CID86675255
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine
SMILESCOc1ccc(Cn2cc3nc(-c4ccc(N5CCCC5)nc4)nc(Cl)c3n2)cc1
InChIInChI=1S/C22H21ClN6O/c1-30-17-7-4-15(5-8-17)13-29-14-18-20(27-29)21(23)26-22(25-18)16-6-9-19(24-12-16)28-10-2-3-11-28/h4-9,12,14H,2-3,10-11,13H2,1H3
InChIKeySWXKTPIUJZMIGT-UHFFFAOYSA-N
XLogP4.20
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine (CID 86675255) is 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine is COc1ccc(Cn2cc3nc(-c4ccc(N5CCCC5)nc4)nc(Cl)c3n2)cc1.
What is the InChIKey of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine?
The InChIKey is SWXKTPIUJZMIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-30-17-7-4-15(5-8-17)13-29-14-18-20(27-29)21(23)26-22(25-18)16-6-9-19(24-12-16)28-10-2-3-11-28/h4-9,12,14H,2-3,10-11,13H2,1H3.
What are the key properties of 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine?
7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine has a molecular weight of 420.90 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-methoxyphenyl)methyl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 86675255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).