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

C18H19ClFN5OS — CID 90655151

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C18H19ClFN5OS/c1-25(2)7-3-4-15(26)24-16-9-12-17(21-10-22-18(12)27-16)23-11-5-6-14(20)13(19)8-11/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyUGIDCLXLYXVXLN-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.51
Rot. Bonds7

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

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 90655151) has the molecular formula C18H19ClFN5OS and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide
PubChem CID90655151
Molecular FormulaC18H19ClFN5OS
Molecular Weight407.90 g/mol
Exact Mass407.10
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C18H19ClFN5OS/c1-25(2)7-3-4-15(26)24-16-9-12-17(21-10-22-18(12)27-16)23-11-5-6-14(20)13(19)8-11/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyUGIDCLXLYXVXLN-UHFFFAOYSA-N
XLogP4.51
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Thienopyrimidine deriv. 20
CID 6539997
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(6-oxo-2-azabicyclo[2.2.2]octan-2-yl)but-2-enamide
CID 90655145
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
N-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2448678
N-(2,5-Dichlorophenyl)-1-{5,6-dimethylthieno[2,3-D]pyrimidin-4-YL}piperidine-4-carboxamide
CID 24979170
5-(4-Chlorophenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54579958
5-(3-Chlorophenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580946
6-bromo-N-(3-chloro-4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118734112
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one
CID 25195479
N-(3-Chloro-4-fluorophenyl)-7-{(2E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 25221099
4-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823
(E)-4-[bis(2-methoxyethyl)amino]-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 58116996

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide (CID 90655151) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide is CN(C)CCCC(=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]-4-(dimethylamino)butanamide?
The InChIKey is UGIDCLXLYXVXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5OS/c1-25(2)7-3-4-15(26)24-16-9-12-17(21-10-22-18(12)27-16)23-11-5-6-14(20)13(19)8-11/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 407.90 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-(dimethylamino)butanamide is sourced from PubChem (CID 90655151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).