N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C19H19F2N7 — CID 168773186

IUPACN-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCn1nnc2ccc(-c3c[nH]c4nc(NCC(F)(F)C5CC5)ncc34)cc21
InChIInChI=1S/C19H19F2N7/c1-2-28-16-7-11(3-6-15(16)26-27-28)13-8-22-17-14(13)9-23-18(25-17)24-10-19(20,21)12-4-5-12/h3,6-9,12H,2,4-5,10H2,1H3,(H2,22,23,24,25)
InChIKeyMMEQBYQOJJYCQX-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.85
Rot. Bonds6

About N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773186) has the molecular formula C19H19F2N7 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168773186
Molecular FormulaC19H19F2N7
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC NameN-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCn1nnc2ccc(-c3c[nH]c4nc(NCC(F)(F)C5CC5)ncc34)cc21
InChIInChI=1S/C19H19F2N7/c1-2-28-16-7-11(3-6-15(16)26-27-28)13-8-22-17-14(13)9-23-18(25-17)24-10-19(20,21)12-4-5-12/h3,6-9,12H,2,4-5,10H2,1H3,(H2,22,23,24,25)
InChIKeyMMEQBYQOJJYCQX-UHFFFAOYSA-N
XLogP3.85
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-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-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168773186) is N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCn1nnc2ccc(-c3c[nH]c4nc(NCC(F)(F)C5CC5)ncc34)cc21.
What is the InChIKey of N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is MMEQBYQOJJYCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7/c1-2-28-16-7-11(3-6-15(16)26-27-28)13-8-22-17-14(13)9-23-18(25-17)24-10-19(20,21)12-4-5-12/h3,6-9,12H,2,4-5,10H2,1H3,(H2,22,23,24,25).
What are the key properties of N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 383.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).