N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C28H29N7OS — CID 59590108

IUPACN-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESc1cc(NCc2cncs2)cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C28H29N7OS/c1-2-14-34(13-1)15-16-36-24-11-9-22(10-12-24)31-28-32-27-8-4-7-26(35(27)33-28)21-5-3-6-23(17-21)30-19-25-18-29-20-37-25/h3-12,17-18,20,30H,1-2,13-16,19H2,(H,31,33)
InChIKeyRSSCWHFGKYUPCR-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.68
Rot. Bonds10

About N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59590108) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59590108
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC NameN-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESc1cc(NCc2cncs2)cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C28H29N7OS/c1-2-14-34(13-1)15-16-36-24-11-9-22(10-12-24)31-28-32-27-8-4-7-26(35(27)33-28)21-5-3-6-23(17-21)30-19-25-18-29-20-37-25/h3-12,17-18,20,30H,1-2,13-16,19H2,(H,31,33)
InChIKeyRSSCWHFGKYUPCR-UHFFFAOYSA-N
XLogP5.68
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59590108) is N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is c1cc(NCc2cncs2)cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.
What is the InChIKey of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is RSSCWHFGKYUPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-2-14-34(13-1)15-16-36-24-11-9-22(10-12-24)31-28-32-27-8-4-7-26(35(27)33-28)21-5-3-6-23(17-21)30-19-25-18-29-20-37-25/h3-12,17-18,20,30H,1-2,13-16,19H2,(H,31,33).
What are the key properties of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 511.66 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-(1,3-thiazol-5-ylmethylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59590108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).