2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

C21H20FN7O2 — CID 90390814

IUPAC2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(NC2CCNC2=O)nc(-c2ccc(Nc3ccc(F)cc3)c(N)c2)n1
InChIInChI=1S/C21H20FN7O2/c22-12-2-4-13(5-3-12)26-15-6-1-11(9-14(15)23)20-28-17(19(24)30)10-18(29-20)27-16-7-8-25-21(16)31/h1-6,9-10,16,26H,7-8,23H2,(H2,24,30)(H,25,31)(H,27,28,29)
InChIKeyNTAATGIMJDJAPN-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.01
Rot. Bonds6

About 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 90390814) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID90390814
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(NC2CCNC2=O)nc(-c2ccc(Nc3ccc(F)cc3)c(N)c2)n1
InChIInChI=1S/C21H20FN7O2/c22-12-2-4-13(5-3-12)26-15-6-1-11(9-14(15)23)20-28-17(19(24)30)10-18(29-20)27-16-7-8-25-21(16)31/h1-6,9-10,16,26H,7-8,23H2,(H2,24,30)(H,25,31)(H,27,28,29)
InChIKeyNTAATGIMJDJAPN-UHFFFAOYSA-N
XLogP2.01
TPSA148.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (CID 90390814) is 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is NC(=O)c1cc(NC2CCNC2=O)nc(-c2ccc(Nc3ccc(F)cc3)c(N)c2)n1.
What is the InChIKey of 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is NTAATGIMJDJAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c22-12-2-4-13(5-3-12)26-15-6-1-11(9-14(15)23)20-28-17(19(24)30)10-18(29-20)27-16-7-8-25-21(16)31/h1-6,9-10,16,26H,7-8,23H2,(H2,24,30)(H,25,31)(H,27,28,29).
What are the key properties of 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).