4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine

C23H29N5O3S2 — CID 147047447

IUPAC4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)(C)S(=O)(=O)N1CCc2ccc(Nc3nc(NC4CCOCC4)nc4sccc34)cc21
InChIInChI=1S/C23H29N5O3S2/c1-23(2,3)33(29,30)28-10-6-15-4-5-17(14-19(15)28)24-20-18-9-13-32-21(18)27-22(26-20)25-16-7-11-31-12-8-16/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3,(H2,24,25,26,27)
InChIKeyBAQVRNFSFGRDHR-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.52
Rot. Bonds5

About 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine

4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 147047447) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine
PubChem CID147047447
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)(C)S(=O)(=O)N1CCc2ccc(Nc3nc(NC4CCOCC4)nc4sccc34)cc21
InChIInChI=1S/C23H29N5O3S2/c1-23(2,3)33(29,30)28-10-6-15-4-5-17(14-19(15)28)24-20-18-9-13-32-21(18)27-22(26-20)25-16-7-11-31-12-8-16/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3,(H2,24,25,26,27)
InChIKeyBAQVRNFSFGRDHR-UHFFFAOYSA-N
XLogP4.52
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine (CID 147047447) is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine is CC(C)(C)S(=O)(=O)N1CCc2ccc(Nc3nc(NC4CCOCC4)nc4sccc34)cc21.
What is the InChIKey of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is BAQVRNFSFGRDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-23(2,3)33(29,30)28-10-6-15-4-5-17(14-19(15)28)24-20-18-9-13-32-21(18)27-22(26-20)25-16-7-11-31-12-8-16/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine?
4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 487.65 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-(oxan-4-yl)thieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 147047447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).