4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C27H34FN5O3S — CID 53375120

IUPAC4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOC1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)NC4CCN(C)CC4)c(C)c23)CC1
InChIInChI=1S/C27H34FN5O3S/c1-16-23-25(29-15-30-27(23)37-24(16)26(34)31-18-10-12-33(2)13-11-18)32-21-9-4-17(28)14-22(21)36-20-7-5-19(35-3)6-8-20/h4,9,14-15,18-20H,5-8,10-13H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyQLHOLVYTCZONIP-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.04
Rot. Bonds7

About 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53375120) has the molecular formula C27H34FN5O3S and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID53375120
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC Name4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOC1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)NC4CCN(C)CC4)c(C)c23)CC1
InChIInChI=1S/C27H34FN5O3S/c1-16-23-25(29-15-30-27(23)37-24(16)26(34)31-18-10-12-33(2)13-11-18)32-21-9-4-17(28)14-22(21)36-20-7-5-19(35-3)6-8-20/h4,9,14-15,18-20H,5-8,10-13H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyQLHOLVYTCZONIP-UHFFFAOYSA-N
XLogP5.04
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 53375120) is 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COC1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)NC4CCN(C)CC4)c(C)c23)CC1.
What is the InChIKey of 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QLHOLVYTCZONIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-16-23-25(29-15-30-27(23)37-24(16)26(34)31-18-10-12-33(2)13-11-18)32-21-9-4-17(28)14-22(21)36-20-7-5-19(35-3)6-8-20/h4,9,14-15,18-20H,5-8,10-13H2,1-3H3,(H,31,34)(H,29,30,32).
What are the key properties of 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53375120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).