3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine

C18H19N9O — CID 77138489

IUPAC3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine
SMILESCNc1nccc2c1[nH]c1nc(Oc3cncnc3)nc(N3CCC(N)C3)c12
InChIInChI=1S/C18H19N9O/c1-20-16-14-12(2-4-23-16)13-15(24-14)25-18(28-11-6-21-9-22-7-11)26-17(13)27-5-3-10(19)8-27/h2,4,6-7,9-10H,3,5,8,19H2,1H3,(H,20,23)(H,24,25,26)
InChIKeyJJFVCRYUSZOSIJ-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.67
Rot. Bonds4

About 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine

3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine (PubChem CID 77138489) has the molecular formula C18H19N9O and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine.

Molecular Properties

Compound Name3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine
PubChem CID77138489
Molecular FormulaC18H19N9O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine
SMILESCNc1nccc2c1[nH]c1nc(Oc3cncnc3)nc(N3CCC(N)C3)c12
InChIInChI=1S/C18H19N9O/c1-20-16-14-12(2-4-23-16)13-15(24-14)25-18(28-11-6-21-9-22-7-11)26-17(13)27-5-3-10(19)8-27/h2,4,6-7,9-10H,3,5,8,19H2,1H3,(H,20,23)(H,24,25,26)
InChIKeyJJFVCRYUSZOSIJ-UHFFFAOYSA-N
XLogP1.67
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine?
The IUPAC name of 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine (CID 77138489) is 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine.
What is the SMILES notation for 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine?
The canonical SMILES for 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine is CNc1nccc2c1[nH]c1nc(Oc3cncnc3)nc(N3CCC(N)C3)c12.
What is the InChIKey of 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine?
The InChIKey is JJFVCRYUSZOSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O/c1-20-16-14-12(2-4-23-16)13-15(24-14)25-18(28-11-6-21-9-22-7-11)26-17(13)27-5-3-10(19)8-27/h2,4,6-7,9-10H,3,5,8,19H2,1H3,(H,20,23)(H,24,25,26).
What are the key properties of 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine?
3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine has a molecular weight of 377.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine is sourced from PubChem (CID 77138489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).