1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C30H28F3N9O — CID 135377088

IUPAC1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12
InChIInChI=1S/C30H28F3N9O/c1-17-6-8-23(38-29(43)37-21-5-3-4-20(13-21)30(31,32)33)14-25(17)39-26-24-16-35-28(40-27(24)42(2)41-26)36-22-9-7-18-10-11-34-15-19(18)12-22/h3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,39,41)(H,35,36,40)(H2,37,38,43)
InChIKeyGIAMOPWGDZUOFJ-UHFFFAOYSA-N
MW587.61 g/mol
LogP6.47
Rot. Bonds6

About 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 135377088) has the molecular formula C30H28F3N9O and a molecular weight of 587.61 g/mol. Its IUPAC name is 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID135377088
Molecular FormulaC30H28F3N9O
Molecular Weight587.61 g/mol
Exact Mass587.24
IUPAC Name1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12
InChIInChI=1S/C30H28F3N9O/c1-17-6-8-23(38-29(43)37-21-5-3-4-20(13-21)30(31,32)33)14-25(17)39-26-24-16-35-28(40-27(24)42(2)41-26)36-22-9-7-18-10-11-34-15-19(18)12-22/h3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,39,41)(H,35,36,40)(H2,37,38,43)
InChIKeyGIAMOPWGDZUOFJ-UHFFFAOYSA-N
XLogP6.47
TPSA120.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 135377088) is 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12.
What is the InChIKey of 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GIAMOPWGDZUOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N9O/c1-17-6-8-23(38-29(43)37-21-5-3-4-20(13-21)30(31,32)33)14-25(17)39-26-24-16-35-28(40-27(24)42(2)41-26)36-22-9-7-18-10-11-34-15-19(18)12-22/h3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,39,41)(H,35,36,40)(H2,37,38,43).
What are the key properties of 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 587.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135377088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).