N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide

C21H23F3N10O2 — CID 123236324

IUPACN-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
SMILESCNC(=O)c1c(NC)ncn1C(C)C(=O)Nc1ccnc(-c2cnc(N3CC(C(F)(F)F)C3)nc2)n1
InChIInChI=1S/C21H23F3N10O2/c1-11(34-10-30-17(25-2)15(34)19(36)26-3)18(35)32-14-4-5-27-16(31-14)12-6-28-20(29-7-12)33-8-13(9-33)21(22,23)24/h4-7,10-11,13,25H,8-9H2,1-3H3,(H,26,36)(H,27,31,32,35)
InChIKeyVHIMSEYKGBNMPX-UHFFFAOYSA-N
MW504.48 g/mol
LogP1.73
Rot. Bonds7

About N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide

N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide (PubChem CID 123236324) has the molecular formula C21H23F3N10O2 and a molecular weight of 504.48 g/mol. Its IUPAC name is N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
PubChem CID123236324
Molecular FormulaC21H23F3N10O2
Molecular Weight504.48 g/mol
Exact Mass504.20
IUPAC NameN-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
SMILESCNC(=O)c1c(NC)ncn1C(C)C(=O)Nc1ccnc(-c2cnc(N3CC(C(F)(F)F)C3)nc2)n1
InChIInChI=1S/C21H23F3N10O2/c1-11(34-10-30-17(25-2)15(34)19(36)26-3)18(35)32-14-4-5-27-16(31-14)12-6-28-20(29-7-12)33-8-13(9-33)21(22,23)24/h4-7,10-11,13,25H,8-9H2,1-3H3,(H,26,36)(H,27,31,32,35)
InChIKeyVHIMSEYKGBNMPX-UHFFFAOYSA-N
XLogP1.73
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide?
The IUPAC name of N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide (CID 123236324) is N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide is CNC(=O)c1c(NC)ncn1C(C)C(=O)Nc1ccnc(-c2cnc(N3CC(C(F)(F)F)C3)nc2)n1.
What is the InChIKey of N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide?
The InChIKey is VHIMSEYKGBNMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N10O2/c1-11(34-10-30-17(25-2)15(34)19(36)26-3)18(35)32-14-4-5-27-16(31-14)12-6-28-20(29-7-12)33-8-13(9-33)21(22,23)24/h4-7,10-11,13,25H,8-9H2,1-3H3,(H,26,36)(H,27,31,32,35).
What are the key properties of N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide?
N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 123236324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).