N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C24H22ClN7O — CID 118482344

IUPACN-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(CNc2ncnc3nn(Cc4ccc(Cn5cccn5)cc4)cc23)ccc1Cl
InChIInChI=1S/C24H22ClN7O/c1-33-22-11-19(7-8-21(22)25)12-26-23-20-15-32(30-24(20)28-16-27-23)14-18-5-3-17(4-6-18)13-31-10-2-9-29-31/h2-11,15-16H,12-14H2,1H3,(H,26,27,28,30)
InChIKeyMWQMVTCFOZDKMF-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.39
Rot. Bonds8

About N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118482344) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118482344
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC NameN-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(CNc2ncnc3nn(Cc4ccc(Cn5cccn5)cc4)cc23)ccc1Cl
InChIInChI=1S/C24H22ClN7O/c1-33-22-11-19(7-8-21(22)25)12-26-23-20-15-32(30-24(20)28-16-27-23)14-18-5-3-17(4-6-18)13-31-10-2-9-29-31/h2-11,15-16H,12-14H2,1H3,(H,26,27,28,30)
InChIKeyMWQMVTCFOZDKMF-UHFFFAOYSA-N
XLogP4.39
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118482344) is N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(CNc2ncnc3nn(Cc4ccc(Cn5cccn5)cc4)cc23)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MWQMVTCFOZDKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O/c1-33-22-11-19(7-8-21(22)25)12-26-23-20-15-32(30-24(20)28-16-27-23)14-18-5-3-17(4-6-18)13-31-10-2-9-29-31/h2-11,15-16H,12-14H2,1H3,(H,26,27,28,30).
What are the key properties of N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 459.94 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118482344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).