N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide

C21H23ClFN5O2S — CID 90655154

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H23ClFN5O2S/c22-16-9-14(1-2-17(16)23)26-20-15-10-19(31-21(15)25-12-24-20)27-18(30)11-28-6-3-13(4-7-28)5-8-29/h1-2,9-10,12-13,29H,3-8,11H2,(H,27,30)(H,24,25,26)
InChIKeyMNJZUIGMIQIFAV-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.26
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide (PubChem CID 90655154) has the molecular formula C21H23ClFN5O2S and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide
PubChem CID90655154
Molecular FormulaC21H23ClFN5O2S
Molecular Weight463.97 g/mol
Exact Mass463.12
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H23ClFN5O2S/c22-16-9-14(1-2-17(16)23)26-20-15-10-19(31-21(15)25-12-24-20)27-18(30)11-28-6-3-13(4-7-28)5-8-29/h1-2,9-10,12-13,29H,3-8,11H2,(H,27,30)(H,24,25,26)
InChIKeyMNJZUIGMIQIFAV-UHFFFAOYSA-N
XLogP4.26
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide (CID 90655154) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide is O=C(CN1CCC(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide?
The InChIKey is MNJZUIGMIQIFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2S/c22-16-9-14(1-2-17(16)23)26-20-15-10-19(31-21(15)25-12-24-20)27-18(30)11-28-6-3-13(4-7-28)5-8-29/h1-2,9-10,12-13,29H,3-8,11H2,(H,27,30)(H,24,25,26).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide has a molecular weight of 463.97 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 90655154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).