3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine

C20H27N7O — CID 53372672

IUPAC3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine
SMILESCOc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(N(C)C)c1
InChIInChI=1S/C20H27N7O/c1-26(2)15-5-4-6-16(11-15)27-20-19(24-25-27)17(28-3)12-18(23-20)22-13-14-7-9-21-10-8-14/h4-6,11-12,14,21H,7-10,13H2,1-3H3,(H,22,23)
InChIKeyOBDXCRBDQSNJEP-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.30
Rot. Bonds6

About 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine

3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine (PubChem CID 53372672) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine
PubChem CID53372672
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine
SMILESCOc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(N(C)C)c1
InChIInChI=1S/C20H27N7O/c1-26(2)15-5-4-6-16(11-15)27-20-19(24-25-27)17(28-3)12-18(23-20)22-13-14-7-9-21-10-8-14/h4-6,11-12,14,21H,7-10,13H2,1-3H3,(H,22,23)
InChIKeyOBDXCRBDQSNJEP-UHFFFAOYSA-N
XLogP2.30
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine (CID 53372672) is 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine is COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(N(C)C)c1.
What is the InChIKey of 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine?
The InChIKey is OBDXCRBDQSNJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-26(2)15-5-4-6-16(11-15)27-20-19(24-25-27)17(28-3)12-18(23-20)22-13-14-7-9-21-10-8-14/h4-6,11-12,14,21H,7-10,13H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine?
3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine has a molecular weight of 381.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)phenyl]-7-methoxy-N-(piperidin-4-ylmethyl)triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 53372672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).