1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid

C29H29F7N8O3 — CID 44536359

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCN1CCCC1CCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nn(C)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F4N8O.C2HF3O2/c1-38-13-3-4-19(38)11-12-32-25-33-15-20-23(37-39(2)24(20)36-25)16-5-8-18(9-6-16)34-26(40)35-22-14-17(27(29,30)31)7-10-21(22)28;3-2(4,5)1(6)7/h5-10,14-15,19H,3-4,11-13H2,1-2H3,(H,32,33,36)(H2,34,35,40);(H,6,7)
InChIKeyZQVOLWWAIGCAQV-UHFFFAOYSA-N
MW670.59 g/mol
LogP6.36
Rot. Bonds7

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536359) has the molecular formula C29H29F7N8O3 and a molecular weight of 670.59 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536359
Molecular FormulaC29H29F7N8O3
Molecular Weight670.59 g/mol
Exact Mass670.23
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCN1CCCC1CCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nn(C)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28F4N8O.C2HF3O2/c1-38-13-3-4-19(38)11-12-32-25-33-15-20-23(37-39(2)24(20)36-25)16-5-8-18(9-6-16)34-26(40)35-22-14-17(27(29,30)31)7-10-21(22)28;3-2(4,5)1(6)7/h5-10,14-15,19H,3-4,11-13H2,1-2H3,(H,32,33,36)(H2,34,35,40);(H,6,7)
InChIKeyZQVOLWWAIGCAQV-UHFFFAOYSA-N
XLogP6.36
TPSA137.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536359) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid is CN1CCCC1CCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nn(C)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is ZQVOLWWAIGCAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N8O.C2HF3O2/c1-38-13-3-4-19(38)11-12-32-25-33-15-20-23(37-39(2)24(20)36-25)16-5-8-18(9-6-16)34-26(40)35-22-14-17(27(29,30)31)7-10-21(22)28;3-2(4,5)1(6)7/h5-10,14-15,19H,3-4,11-13H2,1-2H3,(H,32,33,36)(H2,34,35,40);(H,6,7).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 670.59 g/mol, XLogP of 6.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).