N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide

C25H31F3N6O3 — CID 153444619

IUPACN-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
SMILESCc1nc(NC2CC(N(C)C(=O)COc3ccc(C(F)(F)F)cc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C25H31F3N6O3/c1-13(2)21-23(36)31-20-14(3)29-24(32-22(20)34(21)5)30-16-10-17(11-16)33(4)19(35)12-37-18-8-6-15(7-9-18)25(26,27)28/h6-9,13,16-17,21H,10-12H2,1-5H3,(H,31,36)(H,29,30,32)/t16?,17?,21-/m0/s1
InChIKeyUFIOYHRHADRFCL-BPZDKFOGSA-N
MW520.56 g/mol
LogP3.70
Rot. Bonds7

About N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide

N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide (PubChem CID 153444619) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
PubChem CID153444619
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC NameN-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
SMILESCc1nc(NC2CC(N(C)C(=O)COc3ccc(C(F)(F)F)cc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C25H31F3N6O3/c1-13(2)21-23(36)31-20-14(3)29-24(32-22(20)34(21)5)30-16-10-17(11-16)33(4)19(35)12-37-18-8-6-15(7-9-18)25(26,27)28/h6-9,13,16-17,21H,10-12H2,1-5H3,(H,31,36)(H,29,30,32)/t16?,17?,21-/m0/s1
InChIKeyUFIOYHRHADRFCL-BPZDKFOGSA-N
XLogP3.70
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide (CID 153444619) is N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide is Cc1nc(NC2CC(N(C)C(=O)COc3ccc(C(F)(F)F)cc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is UFIOYHRHADRFCL-BPZDKFOGSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-13(2)21-23(36)31-20-14(3)29-24(32-22(20)34(21)5)30-16-10-17(11-16)33(4)19(35)12-37-18-8-6-15(7-9-18)25(26,27)28/h6-9,13,16-17,21H,10-12H2,1-5H3,(H,31,36)(H,29,30,32)/t16?,17?,21-/m0/s1.
What are the key properties of N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide?
N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 520.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 153444619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).