4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C26H32FN5O3S — CID 58413221

IUPAC4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC2CCCCC2O)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12
InChIInChI=1S/C26H32FN5O3S/c1-15-22-24(32-19-9-8-17(27)11-21(19)35-18-6-4-10-28-13-18)30-14-31-26(22)36-23(15)25(34)29-12-16-5-2-3-7-20(16)33/h8-9,11,14,16,18,20,28,33H,2-7,10,12-13H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyYQJRORIUHYOHFY-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.29
Rot. Bonds7

About 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413221) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413221
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC Name4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC2CCCCC2O)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12
InChIInChI=1S/C26H32FN5O3S/c1-15-22-24(32-19-9-8-17(27)11-21(19)35-18-6-4-10-28-13-18)30-14-31-26(22)36-23(15)25(34)29-12-16-5-2-3-7-20(16)33/h8-9,11,14,16,18,20,28,33H,2-7,10,12-13H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyYQJRORIUHYOHFY-UHFFFAOYSA-N
XLogP4.29
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58413221) is 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC2CCCCC2O)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12.
What is the InChIKey of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YQJRORIUHYOHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-15-22-24(32-19-9-8-17(27)11-21(19)35-18-6-4-10-28-13-18)30-14-31-26(22)36-23(15)25(34)29-12-16-5-2-3-7-20(16)33/h8-9,11,14,16,18,20,28,33H,2-7,10,12-13H2,1H3,(H,29,34)(H,30,31,32).
What are the key properties of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).