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

C22H14ClN7S2 — CID 59130349

IUPAC2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1ccc(-c2csc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)n2)cc1
InChIInChI=1S/C22H14ClN7S2/c23-14-3-1-12(2-4-14)18-11-32-22(27-18)29-21-26-17-7-8-31-19(17)20(28-21)25-15-5-6-16-13(9-15)10-24-30-16/h1-11H,(H,24,30)(H2,25,26,27,28,29)
InChIKeyJWPXLGSRPNFADF-UHFFFAOYSA-N
MW475.99 g/mol
LogP6.83
Rot. Bonds5

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

2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130349) has the molecular formula C22H14ClN7S2 and a molecular weight of 475.99 g/mol. Its IUPAC name is 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130349
Molecular FormulaC22H14ClN7S2
Molecular Weight475.99 g/mol
Exact Mass475.04
IUPAC Name2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1ccc(-c2csc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)n2)cc1
InChIInChI=1S/C22H14ClN7S2/c23-14-3-1-12(2-4-14)18-11-32-22(27-18)29-21-26-17-7-8-31-19(17)20(28-21)25-15-5-6-16-13(9-15)10-24-30-16/h1-11H,(H,24,30)(H2,25,26,27,28,29)
InChIKeyJWPXLGSRPNFADF-UHFFFAOYSA-N
XLogP6.83
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130349) is 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Clc1ccc(-c2csc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)n2)cc1.
What is the InChIKey of 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is JWPXLGSRPNFADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN7S2/c23-14-3-1-12(2-4-14)18-11-32-22(27-18)29-21-26-17-7-8-31-19(17)20(28-21)25-15-5-6-16-13(9-15)10-24-30-16/h1-11H,(H,24,30)(H2,25,26,27,28,29).
What are the key properties of 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 475.99 g/mol, XLogP of 6.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).