3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine

C24H27ClN8O3 — CID 24987314

IUPAC3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc2ncnc(-n3nc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc3N)c2cc1OC
InChIInChI=1S/C24H27ClN8O3/c1-34-20-12-16-18(13-21(20)35-2)27-14-28-22(16)33-23(26)30-24(31-33)29-15-5-6-19(17(25)11-15)36-10-9-32-7-3-4-8-32/h5-6,11-14H,3-4,7-10H2,1-2H3,(H3,26,29,30,31)
InChIKeyLNCWXTGZLVPWLT-UHFFFAOYSA-N
MW510.99 g/mol
LogP3.68
Rot. Bonds9

About 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 24987314) has the molecular formula C24H27ClN8O3 and a molecular weight of 510.99 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID24987314
Molecular FormulaC24H27ClN8O3
Molecular Weight510.99 g/mol
Exact Mass510.19
IUPAC Name3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc2ncnc(-n3nc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc3N)c2cc1OC
InChIInChI=1S/C24H27ClN8O3/c1-34-20-12-16-18(13-21(20)35-2)27-14-28-22(16)33-23(26)30-24(31-33)29-15-5-6-19(17(25)11-15)36-10-9-32-7-3-4-8-32/h5-6,11-14H,3-4,7-10H2,1-2H3,(H3,26,29,30,31)
InChIKeyLNCWXTGZLVPWLT-UHFFFAOYSA-N
XLogP3.68
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.99
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine (CID 24987314) is 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine is COc1cc2ncnc(-n3nc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc3N)c2cc1OC.
What is the InChIKey of 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is LNCWXTGZLVPWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O3/c1-34-20-12-16-18(13-21(20)35-2)27-14-28-22(16)33-23(26)30-24(31-33)29-15-5-6-19(17(25)11-15)36-10-9-32-7-3-4-8-32/h5-6,11-14H,3-4,7-10H2,1-2H3,(H3,26,29,30,31).
What are the key properties of 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 510.99 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).