N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide

C22H20F2N8O3S — CID 146662381

IUPACN-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide
SMILESO=C(CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H20F2N8O3S/c23-13-3-4-17(32(34)35)15(10-13)30-18(33)5-8-25-9-6-19-31-20-21(28-12-29-22(20)36-19)27-11-16-14(24)2-1-7-26-16/h1-4,7,10,12,25H,5-6,8-9,11H2,(H,30,33)(H,27,28,29)
InChIKeyZNAPBKHRLBZINV-UHFFFAOYSA-N
MW514.52 g/mol
LogP3.44
Rot. Bonds11

About N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide

N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide (PubChem CID 146662381) has the molecular formula C22H20F2N8O3S and a molecular weight of 514.52 g/mol. Its IUPAC name is N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide.

Molecular Properties

Compound NameN-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide
PubChem CID146662381
Molecular FormulaC22H20F2N8O3S
Molecular Weight514.52 g/mol
Exact Mass514.13
IUPAC NameN-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide
SMILESO=C(CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H20F2N8O3S/c23-13-3-4-17(32(34)35)15(10-13)30-18(33)5-8-25-9-6-19-31-20-21(28-12-29-22(20)36-19)27-11-16-14(24)2-1-7-26-16/h1-4,7,10,12,25H,5-6,8-9,11H2,(H,30,33)(H,27,28,29)
InChIKeyZNAPBKHRLBZINV-UHFFFAOYSA-N
XLogP3.44
TPSA147.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide?
The IUPAC name of N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide (CID 146662381) is N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide.
What is the SMILES notation for N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide?
The canonical SMILES for N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide is O=C(CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide?
The InChIKey is ZNAPBKHRLBZINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O3S/c23-13-3-4-17(32(34)35)15(10-13)30-18(33)5-8-25-9-6-19-31-20-21(28-12-29-22(20)36-19)27-11-16-14(24)2-1-7-26-16/h1-4,7,10,12,25H,5-6,8-9,11H2,(H,30,33)(H,27,28,29).
What are the key properties of N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide?
N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide has a molecular weight of 514.52 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-nitrophenyl)-3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]propanamide is sourced from PubChem (CID 146662381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).