7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C21H22FN5O3S — CID 135389986

IUPAC7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESO=C(NC1CCOCC1)c1nc2c(N3CC(CCO)c4cc(F)ccc43)ncnc2s1
InChIInChI=1S/C21H22FN5O3S/c22-13-1-2-16-15(9-13)12(3-6-28)10-27(16)18-17-20(24-11-23-18)31-21(26-17)19(29)25-14-4-7-30-8-5-14/h1-2,9,11-12,14,28H,3-8,10H2,(H,25,29)
InChIKeyAKBOFZKTLULAHC-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.75
Rot. Bonds5

About 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 135389986) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID135389986
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESO=C(NC1CCOCC1)c1nc2c(N3CC(CCO)c4cc(F)ccc43)ncnc2s1
InChIInChI=1S/C21H22FN5O3S/c22-13-1-2-16-15(9-13)12(3-6-28)10-27(16)18-17-20(24-11-23-18)31-21(26-17)19(29)25-14-4-7-30-8-5-14/h1-2,9,11-12,14,28H,3-8,10H2,(H,25,29)
InChIKeyAKBOFZKTLULAHC-UHFFFAOYSA-N
XLogP2.75
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 135389986) is 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is O=C(NC1CCOCC1)c1nc2c(N3CC(CCO)c4cc(F)ccc43)ncnc2s1.
What is the InChIKey of 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is AKBOFZKTLULAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c22-13-1-2-16-15(9-13)12(3-6-28)10-27(16)18-17-20(24-11-23-18)31-21(26-17)19(29)25-14-4-7-30-8-5-14/h1-2,9,11-12,14,28H,3-8,10H2,(H,25,29).
What are the key properties of 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-fluoro-3-(2-hydroxyethyl)-2,3-dihydroindol-1-yl]-N-(oxan-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 135389986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).