7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C18H18ClFN6OS — CID 57434049

IUPAC7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCN1CCC(NC(=O)c2nc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIInChI=1S/C18H18ClFN6OS/c1-26-6-4-10(5-7-26)24-16(27)18-25-14-15(21-9-22-17(14)28-18)23-11-2-3-13(20)12(19)8-11/h2-3,8-10H,4-7H2,1H3,(H,24,27)(H,21,22,23)
InChIKeyVFDALSBZQCWUCJ-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.45
Rot. Bonds4

About 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 57434049) has the molecular formula C18H18ClFN6OS and a molecular weight of 420.90 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID57434049
Molecular FormulaC18H18ClFN6OS
Molecular Weight420.90 g/mol
Exact Mass420.09
IUPAC Name7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCN1CCC(NC(=O)c2nc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIInChI=1S/C18H18ClFN6OS/c1-26-6-4-10(5-7-26)24-16(27)18-25-14-15(21-9-22-17(14)28-18)23-11-2-3-13(20)12(19)8-11/h2-3,8-10H,4-7H2,1H3,(H,24,27)(H,21,22,23)
InChIKeyVFDALSBZQCWUCJ-UHFFFAOYSA-N
XLogP3.45
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 57434049) is 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is CN1CCC(NC(=O)c2nc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is VFDALSBZQCWUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6OS/c1-26-6-4-10(5-7-26)24-16(27)18-25-14-15(21-9-22-17(14)28-18)23-11-2-3-13(20)12(19)8-11/h2-3,8-10H,4-7H2,1H3,(H,24,27)(H,21,22,23).
What are the key properties of 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluoroanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 57434049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).