2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C23H18FN7S — CID 59130330

IUPAC2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFc1ccc2[nH]cc(CCNc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)c2c1
InChIInChI=1S/C23H18FN7S/c24-15-1-3-19-17(10-15)13(11-26-19)5-7-25-23-29-20-6-8-32-21(20)22(30-23)28-16-2-4-18-14(9-16)12-27-31-18/h1-4,6,8-12,26H,5,7H2,(H,27,31)(H2,25,28,29,30)
InChIKeyARBLOBGESCQWQP-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.59
Rot. Bonds6

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

2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130330) has the molecular formula C23H18FN7S and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130330
Molecular FormulaC23H18FN7S
Molecular Weight443.51 g/mol
Exact Mass443.13
IUPAC Name2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFc1ccc2[nH]cc(CCNc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)c2c1
InChIInChI=1S/C23H18FN7S/c24-15-1-3-19-17(10-15)13(11-26-19)5-7-25-23-29-20-6-8-32-21(20)22(30-23)28-16-2-4-18-14(9-16)12-27-31-18/h1-4,6,8-12,26H,5,7H2,(H,27,31)(H2,25,28,29,30)
InChIKeyARBLOBGESCQWQP-UHFFFAOYSA-N
XLogP5.59
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130330) is 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Fc1ccc2[nH]cc(CCNc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)c2c1.
What is the InChIKey of 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is ARBLOBGESCQWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7S/c24-15-1-3-19-17(10-15)13(11-26-19)5-7-25-23-29-20-6-8-32-21(20)22(30-23)28-16-2-4-18-14(9-16)12-27-31-18/h1-4,6,8-12,26H,5,7H2,(H,27,31)(H2,25,28,29,30).
What are the key properties of 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 443.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).