4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C25H30FN5O4S — CID 53373603

IUPAC4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC2COCCN2)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
InChIInChI=1S/C25H30FN5O4S/c1-14-21-23(31-19-7-2-15(26)10-20(19)35-18-5-3-17(32)4-6-18)29-13-30-25(21)36-22(14)24(33)28-11-16-12-34-9-8-27-16/h2,7,10,13,16-18,27,32H,3-6,8-9,11-12H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyNIMRTNMALRVFPW-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.28
Rot. Bonds7

About 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53373603) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID53373603
Molecular FormulaC25H30FN5O4S
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Name4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC2COCCN2)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
InChIInChI=1S/C25H30FN5O4S/c1-14-21-23(31-19-7-2-15(26)10-20(19)35-18-5-3-17(32)4-6-18)29-13-30-25(21)36-22(14)24(33)28-11-16-12-34-9-8-27-16/h2,7,10,13,16-18,27,32H,3-6,8-9,11-12H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyNIMRTNMALRVFPW-UHFFFAOYSA-N
XLogP3.28
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 53373603) is 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC2COCCN2)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12.
What is the InChIKey of 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is NIMRTNMALRVFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-14-21-23(31-19-7-2-15(26)10-20(19)35-18-5-3-17(32)4-6-18)29-13-30-25(21)36-22(14)24(33)28-11-16-12-34-9-8-27-16/h2,7,10,13,16-18,27,32H,3-6,8-9,11-12H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(morpholin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53373603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).