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

C18H12ClN7S — CID 10150675

IUPAC2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1ncccc1Nc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1
InChIInChI=1S/C18H12ClN7S/c19-16-14(2-1-6-20-16)24-18-23-13-5-7-27-15(13)17(25-18)22-11-3-4-12-10(8-11)9-21-26-12/h1-9H,(H,21,26)(H2,22,23,24,25)
InChIKeyIKAPCBKKDJHLHH-UHFFFAOYSA-N
MW393.86 g/mol
LogP5.10
Rot. Bonds4

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

2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10150675) has the molecular formula C18H12ClN7S and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10150675
Molecular FormulaC18H12ClN7S
Molecular Weight393.86 g/mol
Exact Mass393.06
IUPAC Name2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1ncccc1Nc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1
InChIInChI=1S/C18H12ClN7S/c19-16-14(2-1-6-20-16)24-18-23-13-5-7-27-15(13)17(25-18)22-11-3-4-12-10(8-11)9-21-26-12/h1-9H,(H,21,26)(H2,22,23,24,25)
InChIKeyIKAPCBKKDJHLHH-UHFFFAOYSA-N
XLogP5.10
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.86
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10150675) is 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Clc1ncccc1Nc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1.
What is the InChIKey of 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is IKAPCBKKDJHLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7S/c19-16-14(2-1-6-20-16)24-18-23-13-5-7-27-15(13)17(25-18)22-11-3-4-12-10(8-11)9-21-26-12/h1-9H,(H,21,26)(H2,22,23,24,25).
What are the key properties of 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 393.86 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-3-pyridinyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10150675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).