7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine

C28H30ClF3N10O — CID 164558529

IUPAC7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
SMILESCNc1nccn2ncc(Oc3cnc4nc(Nc5cc(CN6CCC(N(C)C)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c12
InChIInChI=1S/C28H30ClF3N10O/c1-33-25-23-21(13-36-42(23)8-6-34-25)43-20-12-35-26-24(22(20)29)40(4)27(38-26)37-18-10-16(9-17(11-18)28(30,31)32)14-41-7-5-19(15-41)39(2)3/h6,8-13,19H,5,7,14-15H2,1-4H3,(H,33,34)(H,35,37,38)
InChIKeySURDHKRYLCLUFF-UHFFFAOYSA-N
MW615.06 g/mol
LogP5.40
Rot. Bonds8

About 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine

7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine (PubChem CID 164558529) has the molecular formula C28H30ClF3N10O and a molecular weight of 615.06 g/mol. Its IUPAC name is 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
PubChem CID164558529
Molecular FormulaC28H30ClF3N10O
Molecular Weight615.06 g/mol
Exact Mass614.22
IUPAC Name7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
SMILESCNc1nccn2ncc(Oc3cnc4nc(Nc5cc(CN6CCC(N(C)C)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c12
InChIInChI=1S/C28H30ClF3N10O/c1-33-25-23-21(13-36-42(23)8-6-34-25)43-20-12-35-26-24(22(20)29)40(4)27(38-26)37-18-10-16(9-17(11-18)28(30,31)32)14-41-7-5-19(15-41)39(2)3/h6,8-13,19H,5,7,14-15H2,1-4H3,(H,33,34)(H,35,37,38)
InChIKeySURDHKRYLCLUFF-UHFFFAOYSA-N
XLogP5.40
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.06
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine (CID 164558529) is 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine is CNc1nccn2ncc(Oc3cnc4nc(Nc5cc(CN6CCC(N(C)C)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c12.
What is the InChIKey of 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The InChIKey is SURDHKRYLCLUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N10O/c1-33-25-23-21(13-36-42(23)8-6-34-25)43-20-12-35-26-24(22(20)29)40(4)27(38-26)37-18-10-16(9-17(11-18)28(30,31)32)14-41-7-5-19(15-41)39(2)3/h6,8-13,19H,5,7,14-15H2,1-4H3,(H,33,34)(H,35,37,38).
What are the key properties of 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine has a molecular weight of 615.06 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164558529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).