3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C21H25ClFN7O4 — CID 141257685

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)C1C2CC(CNCC(O)Nc3cccc([N+](=O)[O-])c3)C(C2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C21H25ClFN7O4/c22-21-26-8-15(23)20(29-21)28-18-14-5-10(17(18)19(24)32)4-11(14)7-25-9-16(31)27-12-2-1-3-13(6-12)30(33)34/h1-3,6,8,10-11,14,16-18,25,27,31H,4-5,7,9H2,(H2,24,32)(H,26,28,29)
InChIKeyOYBSDWLJRUBZDZ-UHFFFAOYSA-N
MW493.93 g/mol
LogP1.74
Rot. Bonds10

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 141257685) has the molecular formula C21H25ClFN7O4 and a molecular weight of 493.93 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID141257685
Molecular FormulaC21H25ClFN7O4
Molecular Weight493.93 g/mol
Exact Mass493.16
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)C1C2CC(CNCC(O)Nc3cccc([N+](=O)[O-])c3)C(C2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C21H25ClFN7O4/c22-21-26-8-15(23)20(29-21)28-18-14-5-10(17(18)19(24)32)4-11(14)7-25-9-16(31)27-12-2-1-3-13(6-12)30(33)34/h1-3,6,8,10-11,14,16-18,25,27,31H,4-5,7,9H2,(H2,24,32)(H,26,28,29)
InChIKeyOYBSDWLJRUBZDZ-UHFFFAOYSA-N
XLogP1.74
TPSA168.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086718
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 90348506
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086738
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 91548168
(1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 90359677
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143149985
[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 58531998
[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate
CID 175182114
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
2,6-dichloro-5-fluoro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 90244579
(2R)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 678326
4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 5163031

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 141257685) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)C1C2CC(CNCC(O)Nc3cccc([N+](=O)[O-])c3)C(C2)C1Nc1nc(Cl)ncc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OYBSDWLJRUBZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN7O4/c22-21-26-8-15(23)20(29-21)28-18-14-5-10(17(18)19(24)32)4-11(14)7-25-9-16(31)27-12-2-1-3-13(6-12)30(33)34/h1-3,6,8,10-11,14,16-18,25,27,31H,4-5,7,9H2,(H2,24,32)(H,26,28,29).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 493.93 g/mol, XLogP of 1.74, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 141257685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).