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

C19H19ClFN5O3S — CID 118715727

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIInChI=1S/C19H19ClFN5O3S/c20-13-8-11(6-7-14(13)21)24-18-12-9-17(30-19(12)23-10-22-18)25-15(27)4-2-1-3-5-16(28)26-29/h6-10,29H,1-5H2,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyLTEZJVVFQABZMX-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.62
Rot. Bonds9

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

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide (PubChem CID 118715727) has the molecular formula C19H19ClFN5O3S and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
PubChem CID118715727
Molecular FormulaC19H19ClFN5O3S
Molecular Weight451.91 g/mol
Exact Mass451.09
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIInChI=1S/C19H19ClFN5O3S/c20-13-8-11(6-7-14(13)21)24-18-12-9-17(30-19(12)23-10-22-18)25-15(27)4-2-1-3-5-16(28)26-29/h6-10,29H,1-5H2,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyLTEZJVVFQABZMX-UHFFFAOYSA-N
XLogP4.62
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide (CID 118715727) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=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'-hydroxyheptanediamide?
The InChIKey is LTEZJVVFQABZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3S/c20-13-8-11(6-7-14(13)21)24-18-12-9-17(30-19(12)23-10-22-18)25-15(27)4-2-1-3-5-16(28)26-29/h6-10,29H,1-5H2,(H,25,27)(H,26,28)(H,22,23,24).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide has a molecular weight of 451.91 g/mol, XLogP of 4.62, 9 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'-hydroxyheptanediamide is sourced from PubChem (CID 118715727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).