2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine

C18H17F3N4 — CID 10596106

IUPAC2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3cc(F)c(F)c(F)c3)cc2n1
InChIInChI=1S/C18H17F3N4/c1-10-22-15-9-14(11-7-12(19)16(21)13(20)8-11)24-17(15)18(23-10)25-5-3-2-4-6-25/h7-9,24H,2-6H2,1H3
InChIKeyKRWJCKHWSFDPIW-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.34
Rot. Bonds2

About 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine

2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 10596106) has the molecular formula C18H17F3N4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID10596106
Molecular FormulaC18H17F3N4
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3cc(F)c(F)c(F)c3)cc2n1
InChIInChI=1S/C18H17F3N4/c1-10-22-15-9-14(11-7-12(19)16(21)13(20)8-11)24-17(15)18(23-10)25-5-3-2-4-6-25/h7-9,24H,2-6H2,1H3
InChIKeyKRWJCKHWSFDPIW-UHFFFAOYSA-N
XLogP4.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine 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 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine (CID 10596106) is 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine is Cc1nc(N2CCCCC2)c2[nH]c(-c3cc(F)c(F)c(F)c3)cc2n1.
What is the InChIKey of 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is KRWJCKHWSFDPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4/c1-10-22-15-9-14(11-7-12(19)16(21)13(20)8-11)24-17(15)18(23-10)25-5-3-2-4-6-25/h7-9,24H,2-6H2,1H3.
What are the key properties of 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine?
2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 346.36 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 10596106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).