N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine

C18H21F3N6 — CID 164564711

IUPACN-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine
SMILESCn1c(-c2ccnc(NCC(F)(F)F)n2)cc2cnc(NC(C)(C)C)cc21
InChIInChI=1S/C18H21F3N6/c1-17(2,3)26-15-8-13-11(9-23-15)7-14(27(13)4)12-5-6-22-16(25-12)24-10-18(19,20)21/h5-9H,10H2,1-4H3,(H,23,26)(H,22,24,25)
InChIKeyCGJQOOFNQRHPLX-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.21
Rot. Bonds4

About N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine

N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine (PubChem CID 164564711) has the molecular formula C18H21F3N6 and a molecular weight of 378.40 g/mol. Its IUPAC name is N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine.

Molecular Properties

Compound NameN-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine
PubChem CID164564711
Molecular FormulaC18H21F3N6
Molecular Weight378.40 g/mol
Exact Mass378.18
IUPAC NameN-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine
SMILESCn1c(-c2ccnc(NCC(F)(F)F)n2)cc2cnc(NC(C)(C)C)cc21
InChIInChI=1S/C18H21F3N6/c1-17(2,3)26-15-8-13-11(9-23-15)7-14(27(13)4)12-5-6-22-16(25-12)24-10-18(19,20)21/h5-9H,10H2,1-4H3,(H,23,26)(H,22,24,25)
InChIKeyCGJQOOFNQRHPLX-UHFFFAOYSA-N
XLogP4.21
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine?
The IUPAC name of N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine (CID 164564711) is N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine.
What is the SMILES notation for N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine?
The canonical SMILES for N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine is Cn1c(-c2ccnc(NCC(F)(F)F)n2)cc2cnc(NC(C)(C)C)cc21.
What is the InChIKey of N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine?
The InChIKey is CGJQOOFNQRHPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6/c1-17(2,3)26-15-8-13-11(9-23-15)7-14(27(13)4)12-5-6-22-16(25-12)24-10-18(19,20)21/h5-9H,10H2,1-4H3,(H,23,26)(H,22,24,25).
What are the key properties of N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine?
N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine has a molecular weight of 378.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-methyl-2-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 164564711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).