N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H18ClN5O — CID 3786369

IUPACN-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)c1
InChIInChI=1S/C24H18ClN5O/c1-16-3-2-4-19(13-16)30-24-22(14-28-30)23(26-15-27-24)29-18-7-11-21(12-8-18)31-20-9-5-17(25)6-10-20/h2-15H,1H3,(H,26,27,29)
InChIKeyFANDAFKYZYOTTN-UHFFFAOYSA-N
MW427.90 g/mol
LogP6.31
Rot. Bonds5

About N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 3786369) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID3786369
Molecular FormulaC24H18ClN5O
Molecular Weight427.90 g/mol
Exact Mass427.12
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)c1
InChIInChI=1S/C24H18ClN5O/c1-16-3-2-4-19(13-16)30-24-22(14-28-30)23(26-15-27-24)29-18-7-11-21(12-8-18)31-20-9-5-17(25)6-10-20/h2-15H,1H3,(H,26,27,29)
InChIKeyFANDAFKYZYOTTN-UHFFFAOYSA-N
XLogP6.31
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ttbk1-IN-2
CID 162679313
4-(3-chloro-phenylamino)-3-(4-methoxy-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327828
4-N-(3-chlorophenyl)-3-N-[(3-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327837
4-N-(3-chlorophenyl)-3-N-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327838
N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162640226
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575642
3-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]aniline
CID 91412413
4-[(1E)-{2-[1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91582777
N-(2-chloro-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
CID 11153312
N3-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N6-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 25154877
1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866545
N-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 3139598

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 3786369) is N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)c1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FANDAFKYZYOTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c1-16-3-2-4-19(13-16)30-24-22(14-28-30)23(26-15-27-24)29-18-7-11-21(12-8-18)31-20-9-5-17(25)6-10-20/h2-15H,1H3,(H,26,27,29).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 427.90 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 3786369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).