3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine

C51H39ClF3N21O4 — CID 157244248

IUPAC3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine
SMILESNCc1cccnc1.Nc1cnc(-c2cnc3ccc(F)cn23)nc1NCc1cccnc1.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NCc1cccnc1
InChIInChI=1S/C17H12FN7O2.C17H14FN7.C11H5ClFN5O2.C6H8N2/c18-12-3-4-15-20-8-13(24(15)10-12)16-22-9-14(25(26)27)17(23-16)21-7-11-2-1-5-19-6-11;18-12-3-4-15-21-9-14(25(15)10-12)17-23-8-13(19)16(24-17)22-7-11-2-1-5-20-6-11;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;7-4-6-2-1-3-8-5-6/h1-6,8-10H,7H2,(H,21,22,23);1-6,8-10H,7,19H2,(H,22,23,24);1-5H;1-3,5H,4,7H2
InChIKeyAVOKZXDLPOEWDT-UHFFFAOYSA-N
MW1102.46 g/mol
LogP8.40
Rot. Bonds12

About 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine

3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine (PubChem CID 157244248) has the molecular formula C51H39ClF3N21O4 and a molecular weight of 1102.46 g/mol. Its IUPAC name is 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine.

Molecular Properties

Compound Name3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine
PubChem CID157244248
Molecular FormulaC51H39ClF3N21O4
Molecular Weight1102.46 g/mol
Exact Mass1101.31
IUPAC Name3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine
SMILESNCc1cccnc1.Nc1cnc(-c2cnc3ccc(F)cn23)nc1NCc1cccnc1.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NCc1cccnc1
InChIInChI=1S/C17H12FN7O2.C17H14FN7.C11H5ClFN5O2.C6H8N2/c18-12-3-4-15-20-8-13(24(15)10-12)16-22-9-14(25(26)27)17(23-16)21-7-11-2-1-5-19-6-11;18-12-3-4-15-21-9-14(25(15)10-12)17-23-8-13(19)16(24-17)22-7-11-2-1-5-20-6-11;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;7-4-6-2-1-3-8-5-6/h1-6,8-10H,7H2,(H,21,22,23);1-6,8-10H,7,19H2,(H,22,23,24);1-5H;1-3,5H,4,7H2
InChIKeyAVOKZXDLPOEWDT-UHFFFAOYSA-N
XLogP8.40
TPSA330.29 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.46
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine with MolForge

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Related Compounds

6-N-[2-[[7-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 59313016
6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 59313083
6-N-[2-[[7-(3-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 59313153
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 67123963
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 67123966
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-N-((5-fluoropyridin-2-yl)methyl)-5-nitropyrimidin-4-amine
CID 67262085
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 70650625
4-[2-[[7-Chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 87544892
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 142791413
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-amine
CID 148789102
2-[8-[2-amino-2-(5-fluoro-2-pyridinyl)ethyl]-6-fluoroimidazo[1,2-a]pyridin-3-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-5-nitropyrimidin-4-amine
CID 153650451
7-[5-chloro-6-[(2S,6R)-6-[3-methyl-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-2-yl]-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 156281651

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine?
The IUPAC name of 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine (CID 157244248) is 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine.
What is the SMILES notation for 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine?
The canonical SMILES for 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine is NCc1cccnc1.Nc1cnc(-c2cnc3ccc(F)cn23)nc1NCc1cccnc1.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NCc1cccnc1.
What is the InChIKey of 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine?
The InChIKey is AVOKZXDLPOEWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN7O2.C17H14FN7.C11H5ClFN5O2.C6H8N2/c18-12-3-4-15-20-8-13(24(15)10-12)16-22-9-14(25(26)27)17(23-16)21-7-11-2-1-5-19-6-11;18-12-3-4-15-21-9-14(25(15)10-12)17-23-8-13(19)16(24-17)22-7-11-2-1-5-20-6-11;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;7-4-6-2-1-3-8-5-6/h1-6,8-10H,7H2,(H,21,22,23);1-6,8-10H,7,19H2,(H,22,23,24);1-5H;1-3,5H,4,7H2.
What are the key properties of 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine?
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine has a molecular weight of 1102.46 g/mol, XLogP of 8.40, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine is sourced from PubChem (CID 157244248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).