4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C20H20F3N5O — CID 148641524

IUPAC4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCCC[C@@H](Nc1ncnc2c(C(N)=O)ccnc12)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O/c1-3-4-15(12-6-5-11(2)14(9-12)20(21,22)23)28-19-17-16(26-10-27-19)13(18(24)29)7-8-25-17/h5-10,15H,3-4H2,1-2H3,(H2,24,29)(H,26,27,28)/t15-/m1/s1
InChIKeyNKCRVMGMDZJRJC-OAHLLOKOSA-N
MW403.41 g/mol
LogP4.40
Rot. Bonds6

About 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 148641524) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID148641524
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCCC[C@@H](Nc1ncnc2c(C(N)=O)ccnc12)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O/c1-3-4-15(12-6-5-11(2)14(9-12)20(21,22)23)28-19-17-16(26-10-27-19)13(18(24)29)7-8-25-17/h5-10,15H,3-4H2,1-2H3,(H2,24,29)(H,26,27,28)/t15-/m1/s1
InChIKeyNKCRVMGMDZJRJC-OAHLLOKOSA-N
XLogP4.40
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 148641524) is 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is CCC[C@@H](Nc1ncnc2c(C(N)=O)ccnc12)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is NKCRVMGMDZJRJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-3-4-15(12-6-5-11(2)14(9-12)20(21,22)23)28-19-17-16(26-10-27-19)13(18(24)29)7-8-25-17/h5-10,15H,3-4H2,1-2H3,(H2,24,29)(H,26,27,28)/t15-/m1/s1.
What are the key properties of 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 148641524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).