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

C24H29FN6O3S — CID 118715748

IUPACN-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)c(F)c3)ncnc2s1)NO
InChIInChI=1S/C24H29FN6O3S/c25-18-13-16(9-10-19(18)31-11-5-6-12-31)28-23-17-14-22(35-24(17)27-15-26-23)29-20(32)7-3-1-2-4-8-21(33)30-34/h9-10,13-15,34H,1-8,11-12H2,(H,29,32)(H,30,33)(H,26,27,28)
InChIKeyFUOGGOBDJMJPGG-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.96
Rot. Bonds11

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

N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (PubChem CID 118715748) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
PubChem CID118715748
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC NameN-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)c(F)c3)ncnc2s1)NO
InChIInChI=1S/C24H29FN6O3S/c25-18-13-16(9-10-19(18)31-11-5-6-12-31)28-23-17-14-22(35-24(17)27-15-26-23)29-20(32)7-3-1-2-4-8-21(33)30-34/h9-10,13-15,34H,1-8,11-12H2,(H,29,32)(H,30,33)(H,26,27,28)
InChIKeyFUOGGOBDJMJPGG-UHFFFAOYSA-N
XLogP4.96
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.96
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-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (CID 118715748) is N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)c(F)c3)ncnc2s1)NO.
What is the InChIKey of N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The InChIKey is FUOGGOBDJMJPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c25-18-13-16(9-10-19(18)31-11-5-6-12-31)28-23-17-14-22(35-24(17)27-15-26-23)29-20(32)7-3-1-2-4-8-21(33)30-34/h9-10,13-15,34H,1-8,11-12H2,(H,29,32)(H,30,33)(H,26,27,28).
What are the key properties of N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide has a molecular weight of 500.60 g/mol, XLogP of 4.96, 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-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 118715748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).