5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine

C21H17ClFN7O2 — CID 166478047

IUPAC5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cc(Nc2ncc(Cl)c(-c3c[nH]c4c(F)cccc34)n2)ccc1N1CCNC1
InChIInChI=1S/C21H17ClFN7O2/c22-15-10-26-21(28-19(15)14-9-25-20-13(14)2-1-3-16(20)23)27-12-4-5-17(18(8-12)30(31)32)29-7-6-24-11-29/h1-5,8-10,24-25H,6-7,11H2,(H,26,27,28)
InChIKeyYWANYVVEHCWPSF-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.44
Rot. Bonds5

About 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine

5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine (PubChem CID 166478047) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine
PubChem CID166478047
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cc(Nc2ncc(Cl)c(-c3c[nH]c4c(F)cccc34)n2)ccc1N1CCNC1
InChIInChI=1S/C21H17ClFN7O2/c22-15-10-26-21(28-19(15)14-9-25-20-13(14)2-1-3-16(20)23)27-12-4-5-17(18(8-12)30(31)32)29-7-6-24-11-29/h1-5,8-10,24-25H,6-7,11H2,(H,26,27,28)
InChIKeyYWANYVVEHCWPSF-UHFFFAOYSA-N
XLogP4.44
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine (CID 166478047) is 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine is O=[N+]([O-])c1cc(Nc2ncc(Cl)c(-c3c[nH]c4c(F)cccc34)n2)ccc1N1CCNC1.
What is the InChIKey of 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is YWANYVVEHCWPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c22-15-10-26-21(28-19(15)14-9-25-20-13(14)2-1-3-16(20)23)27-12-4-5-17(18(8-12)30(31)32)29-7-6-24-11-29/h1-5,8-10,24-25H,6-7,11H2,(H,26,27,28).
What are the key properties of 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine?
5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 453.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 166478047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).