N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine

C26H30N8O2 — CID 166550085

IUPACN-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
SMILESCC(C)c1ccc(OCCn2cnnc2)c2cnc(Nc3ccnc(N4CCC5COCC54)n3)cc12
InChIInChI=1S/C26H30N8O2/c1-17(2)19-3-4-23(36-10-9-33-15-29-30-16-33)21-12-28-25(11-20(19)21)31-24-5-7-27-26(32-24)34-8-6-18-13-35-14-22(18)34/h3-5,7,11-12,15-18,22H,6,8-10,13-14H2,1-2H3,(H,27,28,31,32)
InChIKeyYDTCOHSQSPEPAK-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.79
Rot. Bonds8

About N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine

N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine (PubChem CID 166550085) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
PubChem CID166550085
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC NameN-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
SMILESCC(C)c1ccc(OCCn2cnnc2)c2cnc(Nc3ccnc(N4CCC5COCC54)n3)cc12
InChIInChI=1S/C26H30N8O2/c1-17(2)19-3-4-23(36-10-9-33-15-29-30-16-33)21-12-28-25(11-20(19)21)31-24-5-7-27-26(32-24)34-8-6-18-13-35-14-22(18)34/h3-5,7,11-12,15-18,22H,6,8-10,13-14H2,1-2H3,(H,27,28,31,32)
InChIKeyYDTCOHSQSPEPAK-UHFFFAOYSA-N
XLogP3.79
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine?
The IUPAC name of N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine (CID 166550085) is N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine.
What is the SMILES notation for N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine?
The canonical SMILES for N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine is CC(C)c1ccc(OCCn2cnnc2)c2cnc(Nc3ccnc(N4CCC5COCC54)n3)cc12.
What is the InChIKey of N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine?
The InChIKey is YDTCOHSQSPEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-17(2)19-3-4-23(36-10-9-33-15-29-30-16-33)21-12-28-25(11-20(19)21)31-24-5-7-27-26(32-24)34-8-6-18-13-35-14-22(18)34/h3-5,7,11-12,15-18,22H,6,8-10,13-14H2,1-2H3,(H,27,28,31,32).
What are the key properties of N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine?
N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine has a molecular weight of 486.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine is sourced from PubChem (CID 166550085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).