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

C22H21FN8O3S — CID 146662520

IUPAC3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
SMILESO=C(CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21FN8O3S/c23-14-4-3-9-25-16(14)12-26-21-20-22(28-13-27-21)35-19(30-20)8-11-24-10-7-18(32)29-15-5-1-2-6-17(15)31(33)34/h1-6,9,13,24H,7-8,10-12H2,(H,29,32)(H,26,27,28)
InChIKeyQCXJIMNNIWSULF-UHFFFAOYSA-N
MW496.53 g/mol
LogP3.30
Rot. Bonds11

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

3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide (PubChem CID 146662520) has the molecular formula C22H21FN8O3S and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
PubChem CID146662520
Molecular FormulaC22H21FN8O3S
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Name3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
SMILESO=C(CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21FN8O3S/c23-14-4-3-9-25-16(14)12-26-21-20-22(28-13-27-21)35-19(30-20)8-11-24-10-7-18(32)29-15-5-1-2-6-17(15)31(33)34/h1-6,9,13,24H,7-8,10-12H2,(H,29,32)(H,26,27,28)
InChIKeyQCXJIMNNIWSULF-UHFFFAOYSA-N
XLogP3.30
TPSA147.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.30
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 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide (CID 146662520) is 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide is O=C(CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide?
The InChIKey is QCXJIMNNIWSULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O3S/c23-14-4-3-9-25-16(14)12-26-21-20-22(28-13-27-21)35-19(30-20)8-11-24-10-7-18(32)29-15-5-1-2-6-17(15)31(33)34/h1-6,9,13,24H,7-8,10-12H2,(H,29,32)(H,26,27,28).
What are the key properties of 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide?
3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide has a molecular weight of 496.53 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 146662520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).