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

C20H14F2N6S — CID 10216272

IUPAC2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFc1cc(F)cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C20H14F2N6S/c21-13-5-11(6-14(22)8-13)9-23-20-26-17-3-4-29-18(17)19(27-20)25-15-1-2-16-12(7-15)10-24-28-16/h1-8,10H,9H2,(H,24,28)(H2,23,25,26,27)
InChIKeyWRBDHRTTXPRHSH-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.20
Rot. Bonds5

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

2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10216272) has the molecular formula C20H14F2N6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10216272
Molecular FormulaC20H14F2N6S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFc1cc(F)cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C20H14F2N6S/c21-13-5-11(6-14(22)8-13)9-23-20-26-17-3-4-29-18(17)19(27-20)25-15-1-2-16-12(7-15)10-24-28-16/h1-8,10H,9H2,(H,24,28)(H2,23,25,26,27)
InChIKeyWRBDHRTTXPRHSH-UHFFFAOYSA-N
XLogP5.20
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10216272) is 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Fc1cc(F)cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.
What is the InChIKey of 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is WRBDHRTTXPRHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6S/c21-13-5-11(6-14(22)8-13)9-23-20-26-17-3-4-29-18(17)19(27-20)25-15-1-2-16-12(7-15)10-24-28-16/h1-8,10H,9H2,(H,24,28)(H2,23,25,26,27).
What are the key properties of 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 408.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10216272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).