N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide

C19H22ClFN6OS — CID 90655152

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide
SMILESCN(C)CCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C19H22ClFN6OS/c1-26(2)6-7-27(3)10-16(28)25-17-9-13-18(22-11-23-19(13)29-17)24-12-4-5-15(21)14(20)8-12/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,25,28)(H,22,23,24)
InChIKeyREVIIPLYMPLAKU-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.66
Rot. Bonds8

About N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide (PubChem CID 90655152) has the molecular formula C19H22ClFN6OS and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide
PubChem CID90655152
Molecular FormulaC19H22ClFN6OS
Molecular Weight436.94 g/mol
Exact Mass436.12
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide
SMILESCN(C)CCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C19H22ClFN6OS/c1-26(2)6-7-27(3)10-16(28)25-17-9-13-18(22-11-23-19(13)29-17)24-12-4-5-15(21)14(20)8-12/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,25,28)(H,22,23,24)
InChIKeyREVIIPLYMPLAKU-UHFFFAOYSA-N
XLogP3.66
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.66
H-Bond Donors ≤ 52
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-[2-(dimethylamino)ethyl-methylamino]acetamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide (CID 90655152) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide is CN(C)CCN(C)CC(=O)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-[2-(dimethylamino)ethyl-methylamino]acetamide?
The InChIKey is REVIIPLYMPLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6OS/c1-26(2)6-7-27(3)10-16(28)25-17-9-13-18(22-11-23-19(13)29-17)24-12-4-5-15(21)14(20)8-12/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,25,28)(H,22,23,24).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide has a molecular weight of 436.94 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 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-[2-(dimethylamino)ethyl-methylamino]acetamide is sourced from PubChem (CID 90655152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).