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

C19H13ClN6S — CID 10216047

IUPAC2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C19H13ClN6S/c20-12-2-1-3-13(9-12)23-19-24-16-6-7-27-17(16)18(25-19)22-14-4-5-15-11(8-14)10-21-26-15/h1-10H,(H,21,26)(H2,22,23,24,25)
InChIKeyNFEVBKOAOVYROZ-UHFFFAOYSA-N
MW392.88 g/mol
LogP5.71
Rot. Bonds4

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

2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10216047) has the molecular formula C19H13ClN6S and a molecular weight of 392.88 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10216047
Molecular FormulaC19H13ClN6S
Molecular Weight392.88 g/mol
Exact Mass392.06
IUPAC Name2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C19H13ClN6S/c20-12-2-1-3-13(9-12)23-19-24-16-6-7-27-17(16)18(25-19)22-14-4-5-15-11(8-14)10-21-26-15/h1-10H,(H,21,26)(H2,22,23,24,25)
InChIKeyNFEVBKOAOVYROZ-UHFFFAOYSA-N
XLogP5.71
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.88
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10216047) is 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Clc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.
What is the InChIKey of 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is NFEVBKOAOVYROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6S/c20-12-2-1-3-13(9-12)23-19-24-16-6-7-27-17(16)18(25-19)22-14-4-5-15-11(8-14)10-21-26-15/h1-10H,(H,21,26)(H2,22,23,24,25).
What are the key properties of 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 392.88 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10216047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).