4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine

C21H26N8 — CID 30937407

IUPAC4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
SMILESNc1nccc(N2CCC(n3cc(CN4CCc5ccccc5C4)nn3)CC2)n1
InChIInChI=1S/C21H26N8/c22-21-23-9-5-20(24-21)28-11-7-19(8-12-28)29-15-18(25-26-29)14-27-10-6-16-3-1-2-4-17(16)13-27/h1-5,9,15,19H,6-8,10-14H2,(H2,22,23,24)
InChIKeyNECWRBYEBCLOKG-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.05
Rot. Bonds4

About 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine

4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine (PubChem CID 30937407) has the molecular formula C21H26N8 and a molecular weight of 390.50 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
PubChem CID30937407
Molecular FormulaC21H26N8
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
SMILESNc1nccc(N2CCC(n3cc(CN4CCc5ccccc5C4)nn3)CC2)n1
InChIInChI=1S/C21H26N8/c22-21-23-9-5-20(24-21)28-11-7-19(8-12-28)29-15-18(25-26-29)14-27-10-6-16-3-1-2-4-17(16)13-27/h1-5,9,15,19H,6-8,10-14H2,(H2,22,23,24)
InChIKeyNECWRBYEBCLOKG-UHFFFAOYSA-N
XLogP2.05
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]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 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine (CID 30937407) is 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine is Nc1nccc(N2CCC(n3cc(CN4CCc5ccccc5C4)nn3)CC2)n1.
What is the InChIKey of 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine?
The InChIKey is NECWRBYEBCLOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8/c22-21-23-9-5-20(24-21)28-11-7-19(8-12-28)29-15-18(25-26-29)14-27-10-6-16-3-1-2-4-17(16)13-27/h1-5,9,15,19H,6-8,10-14H2,(H2,22,23,24).
What are the key properties of 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine?
4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine has a molecular weight of 390.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 30937407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).