N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide

C24H24N6O — CID 58506750

IUPACN-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(Cc3nn(CC4CC4)c4ncnc(N)c34)c2)c1
InChIInChI=1S/C24H24N6O/c1-15-4-2-6-18(10-15)24(31)28-19-7-3-5-17(11-19)12-20-21-22(25)26-14-27-23(21)30(29-20)13-16-8-9-16/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,28,31)(H2,25,26,27)
InChIKeyIDMJARFFQIKSPR-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.97
Rot. Bonds6

About N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide

N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide (PubChem CID 58506750) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide
PubChem CID58506750
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC NameN-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(Cc3nn(CC4CC4)c4ncnc(N)c34)c2)c1
InChIInChI=1S/C24H24N6O/c1-15-4-2-6-18(10-15)24(31)28-19-7-3-5-17(11-19)12-20-21-22(25)26-14-27-23(21)30(29-20)13-16-8-9-16/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,28,31)(H2,25,26,27)
InChIKeyIDMJARFFQIKSPR-UHFFFAOYSA-N
XLogP3.97
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea
CID 58506752
N-[3-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;1-[3-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea;N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;N-[4-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;N-[4-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-4-methylbenzamide;1-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea;methane
CID 158900073
1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 24865390
N-[3-[(cyclopropylamino)methyl]phenyl]-3-methylbenzamide
CID 106910927
1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-N-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine;1-tert-butyl-3-[(3-fluoro-5-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[(3-chlorophenyl)methyl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine;3-[(3-fluoro-5-methylphenyl)methyl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 158037733
N-[3-[(3-amino-6-chloropyrazin-2-yl)oxymethyl]phenyl]-3-methylbenzamide
CID 139489311
N-[3-(diethylcarbamoyl)phenyl]-3-methylbenzamide
CID 17194507
N-(3-acetamidophenyl)-3-methylbenzamide
CID 766081
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
3-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872361
N-(3-amino-4-chlorophenyl)-3-methylbenzamide
CID 16772508
N-[3-(carbamothioylamino)phenyl]-3-methylbenzamide
CID 169358288

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide (CID 58506750) is N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(Cc3nn(CC4CC4)c4ncnc(N)c34)c2)c1.
What is the InChIKey of N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide?
The InChIKey is IDMJARFFQIKSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-15-4-2-6-18(10-15)24(31)28-19-7-3-5-17(11-19)12-20-21-22(25)26-14-27-23(21)30(29-20)13-16-8-9-16/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,28,31)(H2,25,26,27).
What are the key properties of N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide?
N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide has a molecular weight of 412.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 58506750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).