N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide

C25H31FN6O3S — CID 118715747

IUPACN-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCCC4)c(F)c3)ncnc2s1)NO
InChIInChI=1S/C25H31FN6O3S/c26-19-14-17(10-11-20(19)32-12-6-3-7-13-32)29-24-18-15-23(36-25(18)28-16-27-24)30-21(33)8-4-1-2-5-9-22(34)31-35/h10-11,14-16,35H,1-9,12-13H2,(H,30,33)(H,31,34)(H,27,28,29)
InChIKeyRPWRDYIMQCEIAX-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.35
Rot. Bonds11

About N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide

N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (PubChem CID 118715747) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
PubChem CID118715747
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC NameN-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCCC4)c(F)c3)ncnc2s1)NO
InChIInChI=1S/C25H31FN6O3S/c26-19-14-17(10-11-20(19)32-12-6-3-7-13-32)29-24-18-15-23(36-25(18)28-16-27-24)30-21(33)8-4-1-2-5-9-22(34)31-35/h10-11,14-16,35H,1-9,12-13H2,(H,30,33)(H,31,34)(H,27,28,29)
InChIKeyRPWRDYIMQCEIAX-UHFFFAOYSA-N
XLogP5.35
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (CID 118715747) is N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCCC4)c(F)c3)ncnc2s1)NO.
What is the InChIKey of N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The InChIKey is RPWRDYIMQCEIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c26-19-14-17(10-11-20(19)32-12-6-3-7-13-32)29-24-18-15-23(36-25(18)28-16-27-24)30-21(33)8-4-1-2-5-9-22(34)31-35/h10-11,14-16,35H,1-9,12-13H2,(H,30,33)(H,31,34)(H,27,28,29).
What are the key properties of N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide has a molecular weight of 514.63 g/mol, XLogP of 5.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 118715747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).