5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one

C21H23F3N6O — CID 163365585

IUPAC5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cn(C3CCCC3)c(=O)nc2n1
InChIInChI=1S/C21H23F3N6O/c1-11(13-7-14(21(22,23)24)9-15(25)8-13)26-18-17-10-30(16-5-3-4-6-16)20(31)29-19(17)28-12(2)27-18/h7-11,16H,3-6,25H2,1-2H3,(H,26,27,28,29,31)/t11-/m1/s1
InChIKeyHGLIOTNECFLQNZ-LLVKDONJSA-N
MW432.45 g/mol
LogP4.38
Rot. Bonds4

About 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one

5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one (PubChem CID 163365585) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one
PubChem CID163365585
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cn(C3CCCC3)c(=O)nc2n1
InChIInChI=1S/C21H23F3N6O/c1-11(13-7-14(21(22,23)24)9-15(25)8-13)26-18-17-10-30(16-5-3-4-6-16)20(31)29-19(17)28-12(2)27-18/h7-11,16H,3-6,25H2,1-2H3,(H,26,27,28,29,31)/t11-/m1/s1
InChIKeyHGLIOTNECFLQNZ-LLVKDONJSA-N
XLogP4.38
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US11168102, Example 9.
CID 162680081
US10829487, Example I-110
CID 138750607
US10829487, Example I-27
CID 138751004
US10829487, Example I-28
CID 138751006
US11168102, Example 8.
CID 162680082
4-[10-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958526
6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581919
2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66581921
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
CID 70645890
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine
CID 70646057
3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 70646058
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine
CID 70646191

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one (CID 163365585) is 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cn(C3CCCC3)c(=O)nc2n1.
What is the InChIKey of 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is HGLIOTNECFLQNZ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-11(13-7-14(21(22,23)24)9-15(25)8-13)26-18-17-10-30(16-5-3-4-6-16)20(31)29-19(17)28-12(2)27-18/h7-11,16H,3-6,25H2,1-2H3,(H,26,27,28,29,31)/t11-/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one?
5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 432.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 163365585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).