4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide

C28H35N9O2 — CID 121423010

IUPAC4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide
SMILESCNC(=O)CCCN(C)CCCn1nc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C28H35N9O2/c1-19-7-4-8-22(17-19)34-28(39)33-21-12-10-20(11-13-21)25-24-26(29)31-18-32-27(24)37(35-25)16-6-15-36(3)14-5-9-23(38)30-2/h4,7-8,10-13,17-18H,5-6,9,14-16H2,1-3H3,(H,30,38)(H2,29,31,32)(H2,33,34,39)
InChIKeyIHJQDBTZCWNYQP-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.88
Rot. Bonds11

About 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide

4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide (PubChem CID 121423010) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide
PubChem CID121423010
Molecular FormulaC28H35N9O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide
SMILESCNC(=O)CCCN(C)CCCn1nc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C28H35N9O2/c1-19-7-4-8-22(17-19)34-28(39)33-21-12-10-20(11-13-21)25-24-26(29)31-18-32-27(24)37(35-25)16-6-15-36(3)14-5-9-23(38)30-2/h4,7-8,10-13,17-18H,5-6,9,14-16H2,1-3H3,(H,30,38)(H2,29,31,32)(H2,33,34,39)
InChIKeyIHJQDBTZCWNYQP-UHFFFAOYSA-N
XLogP3.88
TPSA143.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
CID 20817126
3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide
CID 18450695
1-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea
CID 58506752
1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
CID 10388406
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide
CID 164614749
5-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide
CID 164622255
4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide
CID 25242643
1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N,N-dimethylbutan-1-amine
CID 142176619
3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175361011
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide?
The IUPAC name of 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide (CID 121423010) is 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide.
What is the SMILES notation for 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide?
The canonical SMILES for 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide is CNC(=O)CCCN(C)CCCn1nc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)ncnc21.
What is the InChIKey of 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide?
The InChIKey is IHJQDBTZCWNYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-19-7-4-8-22(17-19)34-28(39)33-21-12-10-20(11-13-21)25-24-26(29)31-18-32-27(24)37(35-25)16-6-15-36(3)14-5-9-23(38)30-2/h4,7-8,10-13,17-18H,5-6,9,14-16H2,1-3H3,(H,30,38)(H2,29,31,32)(H2,33,34,39).
What are the key properties of 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide?
4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide has a molecular weight of 529.65 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide is sourced from PubChem (CID 121423010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).