N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide

C28H30FN7O2 — CID 23728628

IUPACN-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cn1
InChIInChI=1S/C28H30FN7O2/c1-3-35(18-20-7-5-4-6-8-20)27(37)24-10-9-21(15-31-24)33-28-32-16-23(29)26(34-28)25-17-30-19(2)36(25)22-11-13-38-14-12-22/h4-10,15-17,22H,3,11-14,18H2,1-2H3,(H,32,33,34)
InChIKeyLRNMKMJMLOIJBL-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.94
Rot. Bonds8

About N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide

N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide (PubChem CID 23728628) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
PubChem CID23728628
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC NameN-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cn1
InChIInChI=1S/C28H30FN7O2/c1-3-35(18-20-7-5-4-6-8-20)27(37)24-10-9-21(15-31-24)33-28-32-16-23(29)26(34-28)25-17-30-19(2)36(25)22-11-13-38-14-12-22/h4-10,15-17,22H,3,11-14,18H2,1-2H3,(H,32,33,34)
InChIKeyLRNMKMJMLOIJBL-UHFFFAOYSA-N
XLogP4.94
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide (CID 23728628) is N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide is CCN(Cc1ccccc1)C(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cn1.
What is the InChIKey of N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The InChIKey is LRNMKMJMLOIJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-3-35(18-20-7-5-4-6-8-20)27(37)24-10-9-21(15-31-24)33-28-32-16-23(29)26(34-28)25-17-30-19(2)36(25)22-11-13-38-14-12-22/h4-10,15-17,22H,3,11-14,18H2,1-2H3,(H,32,33,34).
What are the key properties of N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide?
N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 23728628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).