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

C18H17ClFN5O3S — CID 118715726

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide
SMILESO=C(CCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIInChI=1S/C18H17ClFN5O3S/c19-12-7-10(5-6-13(12)20)23-17-11-8-16(29-18(11)22-9-21-17)24-14(26)3-1-2-4-15(27)25-28/h5-9,28H,1-4H2,(H,24,26)(H,25,27)(H,21,22,23)
InChIKeyVIYBXSHWCILBRJ-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.23
Rot. Bonds8

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

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide (PubChem CID 118715726) has the molecular formula C18H17ClFN5O3S and a molecular weight of 437.88 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide
PubChem CID118715726
Molecular FormulaC18H17ClFN5O3S
Molecular Weight437.88 g/mol
Exact Mass437.07
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide
SMILESO=C(CCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIInChI=1S/C18H17ClFN5O3S/c19-12-7-10(5-6-13(12)20)23-17-11-8-16(29-18(11)22-9-21-17)24-14(26)3-1-2-4-15(27)25-28/h5-9,28H,1-4H2,(H,24,26)(H,25,27)(H,21,22,23)
InChIKeyVIYBXSHWCILBRJ-UHFFFAOYSA-N
XLogP4.23
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-(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
N-(2-Chloro-4-fluorophenyl)-1-{5,6-dimethylthieno[2,3-D]pyrimidin-4-YL}piperidine-4-carboxamide
CID 25162692
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide
CID 86302281
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 86302282
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
CID 86302308
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 86302309
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide
CID 90655151

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide (CID 118715726) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide?
The InChIKey is VIYBXSHWCILBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3S/c19-12-7-10(5-6-13(12)20)23-17-11-8-16(29-18(11)22-9-21-17)24-14(26)3-1-2-4-15(27)25-28/h5-9,28H,1-4H2,(H,24,26)(H,25,27)(H,21,22,23).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide has a molecular weight of 437.88 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 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]-N'-hydroxyhexanediamide is sourced from PubChem (CID 118715726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).