N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C21H20N6O2 — CID 70792574

IUPACN-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCN(CCOC)c1nc(-c2ccnc3[nH]ccc23)nc2c1oc1ncccc12
InChIInChI=1S/C21H20N6O2/c1-3-27(11-12-28-2)20-17-16(15-5-4-8-24-21(15)29-17)25-19(26-20)14-7-10-23-18-13(14)6-9-22-18/h4-10H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyBHVLJIQWNDPCPL-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.79
Rot. Bonds6

About N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 70792574) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID70792574
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCN(CCOC)c1nc(-c2ccnc3[nH]ccc23)nc2c1oc1ncccc12
InChIInChI=1S/C21H20N6O2/c1-3-27(11-12-28-2)20-17-16(15-5-4-8-24-21(15)29-17)25-19(26-20)14-7-10-23-18-13(14)6-9-22-18/h4-10H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyBHVLJIQWNDPCPL-UHFFFAOYSA-N
XLogP3.79
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 70792574) is N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is CCN(CCOC)c1nc(-c2ccnc3[nH]ccc23)nc2c1oc1ncccc12.
What is the InChIKey of N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is BHVLJIQWNDPCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-3-27(11-12-28-2)20-17-16(15-5-4-8-24-21(15)29-17)25-19(26-20)14-7-10-23-18-13(14)6-9-22-18/h4-10H,3,11-12H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 388.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 70792574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).