4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one

C22H23F3N6O — CID 162680082

IUPAC4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC1=N/C(=N\[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(=C3CCNCC3)c(=O)[nH]c2=N1
InChIInChI=1S/C22H23F3N6O/c1-11(14-7-15(22(23,24)25)9-16(26)8-14)28-19-18-10-17(13-3-5-27-6-4-13)21(32)31-20(18)30-12(2)29-19/h7-11,27H,3-6,26H2,1-2H3,(H,28,29,30,31,32)/t11-/m1/s1
InChIKeyYOBDFUJXRGGYJS-LLVKDONJSA-N
MW444.46 g/mol
LogP2.07
Rot. Bonds2

About 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one

4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162680082) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID162680082
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC1=N/C(=N\[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(=C3CCNCC3)c(=O)[nH]c2=N1
InChIInChI=1S/C22H23F3N6O/c1-11(14-7-15(22(23,24)25)9-16(26)8-14)28-19-18-10-17(13-3-5-27-6-4-13)21(32)31-20(18)30-12(2)29-19/h7-11,27H,3-6,26H2,1-2H3,(H,28,29,30,31,32)/t11-/m1/s1
InChIKeyYOBDFUJXRGGYJS-LLVKDONJSA-N
XLogP2.07
TPSA107.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

US11168102, Example 9.
CID 162680081
US10829487, Example I-10
CID 138750568
US10829487, Example I-110
CID 138750607
US10829487, Example I-29
CID 138750774
US10829487, Example I-30
CID 138750996
US10829487, Example I-27
CID 138751004
US10829487, Example I-28
CID 138751006
US10829487, Example I-114
CID 138751120
US10829487, Example I-26
CID 138751262
US20240051956, Example 16
CID 164555173
US20240051956, Example 3
CID 167432584
US20240051956, Example 2
CID 167432604

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one (CID 162680082) is 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one is CC1=N/C(=N\[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(=C3CCNCC3)c(=O)[nH]c2=N1.
What is the InChIKey of 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YOBDFUJXRGGYJS-LLVKDONJSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-11(14-7-15(22(23,24)25)9-16(26)8-14)28-19-18-10-17(13-3-5-27-6-4-13)21(32)31-20(18)30-12(2)29-19/h7-11,27H,3-6,26H2,1-2H3,(H,28,29,30,31,32)/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one?
4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 444.46 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-6-piperidin-4-ylidene-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162680082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).