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

C20H22ClFN6O2S — CID 90655156

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H22ClFN6O2S/c21-15-9-13(1-2-16(15)22)25-19-14-10-18(31-20(14)24-12-23-19)26-17(30)11-28-5-3-27(4-6-28)7-8-29/h1-2,9-10,12,29H,3-8,11H2,(H,26,30)(H,23,24,25)
InChIKeyPISSUKZNROHTRJ-UHFFFAOYSA-N
MW464.95 g/mol
LogP2.78
Rot. Bonds7

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

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 90655156) has the molecular formula C20H22ClFN6O2S and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID90655156
Molecular FormulaC20H22ClFN6O2S
Molecular Weight464.95 g/mol
Exact Mass464.12
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H22ClFN6O2S/c21-15-9-13(1-2-16(15)22)25-19-14-10-18(31-20(14)24-12-23-19)26-17(30)11-28-5-3-27(4-6-28)7-8-29/h1-2,9-10,12,29H,3-8,11H2,(H,26,30)(H,23,24,25)
InChIKeyPISSUKZNROHTRJ-UHFFFAOYSA-N
XLogP2.78
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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)piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 90655156) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-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)piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is O=C(CN1CCN(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)piperazin-1-yl]acetamide?
The InChIKey is PISSUKZNROHTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O2S/c21-15-9-13(1-2-16(15)22)25-19-14-10-18(31-20(14)24-12-23-19)26-17(30)11-28-5-3-27(4-6-28)7-8-29/h1-2,9-10,12,29H,3-8,11H2,(H,26,30)(H,23,24,25).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 464.95 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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)piperazin-1-yl]acetamide is sourced from PubChem (CID 90655156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).