N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide

C24H24FN9O2S — CID 146662438

IUPACN-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
SMILESCC(=O)NOc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1
InChIInChI=1S/C24H24FN9O2S/c1-14(35)34-36-24-32-22(28-13-18-15(25)5-4-10-27-18)21-23(33-24)37-20(31-21)9-12-26-11-8-19-29-16-6-2-3-7-17(16)30-19/h2-7,10,26H,8-9,11-13H2,1H3,(H,29,30)(H,34,35)(H,28,32,33)
InChIKeyQAFAEACVKCFPBX-UHFFFAOYSA-N
MW521.58 g/mol
LogP2.91
Rot. Bonds11

About N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide

N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide (PubChem CID 146662438) has the molecular formula C24H24FN9O2S and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
PubChem CID146662438
Molecular FormulaC24H24FN9O2S
Molecular Weight521.58 g/mol
Exact Mass521.18
IUPAC NameN-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
SMILESCC(=O)NOc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1
InChIInChI=1S/C24H24FN9O2S/c1-14(35)34-36-24-32-22(28-13-18-15(25)5-4-10-27-18)21-23(33-24)37-20(31-21)9-12-26-11-8-19-29-16-6-2-3-7-17(16)30-19/h2-7,10,26H,8-9,11-13H2,1H3,(H,29,30)(H,34,35)(H,28,32,33)
InChIKeyQAFAEACVKCFPBX-UHFFFAOYSA-N
XLogP2.91
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide?
The IUPAC name of N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide (CID 146662438) is N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide.
What is the SMILES notation for N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide?
The canonical SMILES for N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide is CC(=O)NOc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.
What is the InChIKey of N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide?
The InChIKey is QAFAEACVKCFPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN9O2S/c1-14(35)34-36-24-32-22(28-13-18-15(25)5-4-10-27-18)21-23(33-24)37-20(31-21)9-12-26-11-8-19-29-16-6-2-3-7-17(16)30-19/h2-7,10,26H,8-9,11-13H2,1H3,(H,29,30)(H,34,35)(H,28,32,33).
What are the key properties of N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide?
N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide has a molecular weight of 521.58 g/mol, XLogP of 2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide is sourced from PubChem (CID 146662438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).