2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

C19H20N6 — CID 122153997

IUPAC2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESN#Cc1c(NCc2cccnc2N)nc2c(c1C#N)CCCCCC2
InChIInChI=1S/C19H20N6/c20-10-15-14-7-3-1-2-4-8-17(14)25-19(16(15)11-21)24-12-13-6-5-9-23-18(13)22/h5-6,9H,1-4,7-8,12H2,(H2,22,23)(H,24,25)
InChIKeyYPPYOYZMURPYHC-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.07
Rot. Bonds3

About 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (PubChem CID 122153997) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
PubChem CID122153997
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESN#Cc1c(NCc2cccnc2N)nc2c(c1C#N)CCCCCC2
InChIInChI=1S/C19H20N6/c20-10-15-14-7-3-1-2-4-8-17(14)25-19(16(15)11-21)24-12-13-6-5-9-23-18(13)22/h5-6,9H,1-4,7-8,12H2,(H2,22,23)(H,24,25)
InChIKeyYPPYOYZMURPYHC-UHFFFAOYSA-N
XLogP3.07
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The IUPAC name of 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (CID 122153997) is 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.
What is the SMILES notation for 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The canonical SMILES for 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is N#Cc1c(NCc2cccnc2N)nc2c(c1C#N)CCCCCC2.
What is the InChIKey of 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The InChIKey is YPPYOYZMURPYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6/c20-10-15-14-7-3-1-2-4-8-17(14)25-19(16(15)11-21)24-12-13-6-5-9-23-18(13)22/h5-6,9H,1-4,7-8,12H2,(H2,22,23)(H,24,25).
What are the key properties of 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is sourced from PubChem (CID 122153997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).