4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide

C23H23F2N7O2 — CID 58098839

IUPAC4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2cccc(NC(=O)N3CCC(F)(F)C3)c2)nc1NCc1ccccc1
InChIInChI=1S/C23H23F2N7O2/c24-23(25)9-10-32(14-23)22(34)30-17-8-4-7-16(11-17)29-21-28-13-18(19(26)33)20(31-21)27-12-15-5-2-1-3-6-15/h1-8,11,13H,9-10,12,14H2,(H2,26,33)(H,30,34)(H2,27,28,29,31)
InChIKeyUBQGVQQWGQRNKN-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.80
Rot. Bonds7

About 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide (PubChem CID 58098839) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide
PubChem CID58098839
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2cccc(NC(=O)N3CCC(F)(F)C3)c2)nc1NCc1ccccc1
InChIInChI=1S/C23H23F2N7O2/c24-23(25)9-10-32(14-23)22(34)30-17-8-4-7-16(11-17)29-21-28-13-18(19(26)33)20(31-21)27-12-15-5-2-1-3-6-15/h1-8,11,13H,9-10,12,14H2,(H2,26,33)(H,30,34)(H2,27,28,29,31)
InChIKeyUBQGVQQWGQRNKN-UHFFFAOYSA-N
XLogP3.80
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide (CID 58098839) is 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2cccc(NC(=O)N3CCC(F)(F)C3)c2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide?
The InChIKey is UBQGVQQWGQRNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c24-23(25)9-10-32(14-23)22(34)30-17-8-4-7-16(11-17)29-21-28-13-18(19(26)33)20(31-21)27-12-15-5-2-1-3-6-15/h1-8,11,13H,9-10,12,14H2,(H2,26,33)(H,30,34)(H2,27,28,29,31).
What are the key properties of 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58098839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).