(4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine

C39H58ClN15 — CID 159548127

IUPAC(4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine
SMILESCC[C@@H]1c2nncn2-c2cnc(Cl)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(N3CCN(C)CC3)nc2N1C1CCCC1.CN1CCCCC1
InChIInChI=1S/C19H28N8.C14H17ClN6.C6H13N/c1-3-15-18-23-21-13-26(18)16-12-20-19(25-10-8-24(2)9-11-25)22-17(16)27(15)14-6-4-5-7-14;1-2-10-13-19-17-8-20(13)11-7-16-14(15)18-12(11)21(10)9-5-3-4-6-9;1-7-5-3-2-4-6-7/h12-15H,3-11H2,1-2H3;7-10H,2-6H2,1H3;2-6H2,1H3/t15-;10-;/m11./s1
InChIKeyMFAZPHOLRMSNTP-VFOJZYRTSA-N
MW772.45 g/mol
LogP6.05
Rot. Bonds5

About (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine

(4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine (PubChem CID 159548127) has the molecular formula C39H58ClN15 and a molecular weight of 772.45 g/mol. Its IUPAC name is (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine.

Molecular Properties

Compound Name(4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine
PubChem CID159548127
Molecular FormulaC39H58ClN15
Molecular Weight772.45 g/mol
Exact Mass771.47
IUPAC Name(4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine
SMILESCC[C@@H]1c2nncn2-c2cnc(Cl)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(N3CCN(C)CC3)nc2N1C1CCCC1.CN1CCCCC1
InChIInChI=1S/C19H28N8.C14H17ClN6.C6H13N/c1-3-15-18-23-21-13-26(18)16-12-20-19(25-10-8-24(2)9-11-25)22-17(16)27(15)14-6-4-5-7-14;1-2-10-13-19-17-8-20(13)11-7-16-14(15)18-12(11)21(10)9-5-3-4-6-9;1-7-5-3-2-4-6-7/h12-15H,3-11H2,1-2H3;7-10H,2-6H2,1H3;2-6H2,1H3/t15-;10-;/m11./s1
InChIKeyMFAZPHOLRMSNTP-VFOJZYRTSA-N
XLogP6.05
TPSA129.18 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine 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 (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine?
The IUPAC name of (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine (CID 159548127) is (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine.
What is the SMILES notation for (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine?
The canonical SMILES for (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine is CC[C@@H]1c2nncn2-c2cnc(Cl)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(N3CCN(C)CC3)nc2N1C1CCCC1.CN1CCCCC1.
What is the InChIKey of (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine?
The InChIKey is MFAZPHOLRMSNTP-VFOJZYRTSA-N. The full InChI is InChI=1S/C19H28N8.C14H17ClN6.C6H13N/c1-3-15-18-23-21-13-26(18)16-12-20-19(25-10-8-24(2)9-11-25)22-17(16)27(15)14-6-4-5-7-14;1-2-10-13-19-17-8-20(13)11-7-16-14(15)18-12(11)21(10)9-5-3-4-6-9;1-7-5-3-2-4-6-7/h12-15H,3-11H2,1-2H3;7-10H,2-6H2,1H3;2-6H2,1H3/t15-;10-;/m11./s1.
What are the key properties of (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine?
(4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine has a molecular weight of 772.45 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-chloro-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine;(4R)-5-cyclopentyl-4-ethyl-7-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine;1-methylpiperidine is sourced from PubChem (CID 159548127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).