2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C20H12ClN7OS — CID 10194849

IUPAC2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1ccc2oc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)nc2c1
InChIInChI=1S/C20H12ClN7OS/c21-11-1-4-16-15(8-11)25-20(29-16)27-19-24-14-5-6-30-17(14)18(26-19)23-12-2-3-13-10(7-12)9-22-28-13/h1-9H,(H,22,28)(H2,23,24,25,26,27)
InChIKeyWWEJIZIKCFFVTL-UHFFFAOYSA-N
MW433.88 g/mol
LogP5.85
Rot. Bonds4

About 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10194849) has the molecular formula C20H12ClN7OS and a molecular weight of 433.88 g/mol. Its IUPAC name is 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10194849
Molecular FormulaC20H12ClN7OS
Molecular Weight433.88 g/mol
Exact Mass433.05
IUPAC Name2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1ccc2oc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)nc2c1
InChIInChI=1S/C20H12ClN7OS/c21-11-1-4-16-15(8-11)25-20(29-16)27-19-24-14-5-6-30-17(14)18(26-19)23-12-2-3-13-10(7-12)9-22-28-13/h1-9H,(H,22,28)(H2,23,24,25,26,27)
InChIKeyWWEJIZIKCFFVTL-UHFFFAOYSA-N
XLogP5.85
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10194849) is 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Clc1ccc2oc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)nc2c1.
What is the InChIKey of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is WWEJIZIKCFFVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN7OS/c21-11-1-4-16-15(8-11)25-20(29-16)27-19-24-14-5-6-30-17(14)18(26-19)23-12-2-3-13-10(7-12)9-22-28-13/h1-9H,(H,22,28)(H2,23,24,25,26,27).
What are the key properties of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 433.88 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10194849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).