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

C22H18F2N6S — CID 58988161

IUPAC2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(F)(F)c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C22H18F2N6S/c1-22(23,24)15-4-2-3-13(9-15)11-25-21-28-18-7-8-31-19(18)20(29-21)27-16-5-6-17-14(10-16)12-26-30-17/h2-10,12H,11H2,1H3,(H,26,30)(H2,25,27,28,29)
InChIKeySQRXYXVKJLFLMO-UHFFFAOYSA-N
MW436.49 g/mol
LogP6.03
Rot. Bonds6

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

2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 58988161) has the molecular formula C22H18F2N6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID58988161
Molecular FormulaC22H18F2N6S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(F)(F)c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C22H18F2N6S/c1-22(23,24)15-4-2-3-13(9-15)11-25-21-28-18-7-8-31-19(18)20(29-21)27-16-5-6-17-14(10-16)12-26-30-17/h2-10,12H,11H2,1H3,(H,26,30)(H2,25,27,28,29)
InChIKeySQRXYXVKJLFLMO-UHFFFAOYSA-N
XLogP6.03
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 58988161) is 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is CC(F)(F)c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.
What is the InChIKey of 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is SQRXYXVKJLFLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6S/c1-22(23,24)15-4-2-3-13(9-15)11-25-21-28-18-7-8-31-19(18)20(29-21)27-16-5-6-17-14(10-16)12-26-30-17/h2-10,12H,11H2,1H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 436.49 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58988161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).