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

C24H30N6O3S — CID 118715749

IUPACN'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)cc3)ncnc2s1)NO
InChIInChI=1S/C24H30N6O3S/c31-20(7-3-1-2-4-8-21(32)29-33)28-22-15-19-23(25-16-26-24(19)34-22)27-17-9-11-18(12-10-17)30-13-5-6-14-30/h9-12,15-16,33H,1-8,13-14H2,(H,28,31)(H,29,32)(H,25,26,27)
InChIKeyCGOZNYVUQNCAIG-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.82
Rot. Bonds11

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

N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide (PubChem CID 118715749) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide
PubChem CID118715749
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC NameN'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)cc3)ncnc2s1)NO
InChIInChI=1S/C24H30N6O3S/c31-20(7-3-1-2-4-8-21(32)29-33)28-22-15-19-23(25-16-26-24(19)34-22)27-17-9-11-18(12-10-17)30-13-5-6-14-30/h9-12,15-16,33H,1-8,13-14H2,(H,28,31)(H,29,32)(H,25,26,27)
InChIKeyCGOZNYVUQNCAIG-UHFFFAOYSA-N
XLogP4.82
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.82
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'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide?
The IUPAC name of N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide (CID 118715749) is N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide is O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)cc3)ncnc2s1)NO.
What is the InChIKey of N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide?
The InChIKey is CGOZNYVUQNCAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c31-20(7-3-1-2-4-8-21(32)29-33)28-22-15-19-23(25-16-26-24(19)34-22)27-17-9-11-18(12-10-17)30-13-5-6-14-30/h9-12,15-16,33H,1-8,13-14H2,(H,28,31)(H,29,32)(H,25,26,27).
What are the key properties of N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide?
N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide has a molecular weight of 482.61 g/mol, XLogP of 4.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide is sourced from PubChem (CID 118715749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).