N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide

C21H23F3N6O2 — CID 146203360

IUPACN-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide
SMILESCc1nc(NC2CCC(NC(=O)c3cc(F)c(F)c(F)c3)CC2)nc2c1NC(=O)[C@H](C)N2
InChIInChI=1S/C21H23F3N6O2/c1-9-17-18(25-10(2)19(31)29-17)30-21(26-9)28-13-5-3-12(4-6-13)27-20(32)11-7-14(22)16(24)15(23)8-11/h7-8,10,12-13H,3-6H2,1-2H3,(H,27,32)(H,29,31)(H2,25,26,28,30)/t10-,12?,13?/m0/s1
InChIKeyLGXRMMVERCSPMS-PKSQDBQZSA-N
MW448.45 g/mol
LogP3.11
Rot. Bonds4

About N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide

N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide (PubChem CID 146203360) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide
PubChem CID146203360
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC NameN-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide
SMILESCc1nc(NC2CCC(NC(=O)c3cc(F)c(F)c(F)c3)CC2)nc2c1NC(=O)[C@H](C)N2
InChIInChI=1S/C21H23F3N6O2/c1-9-17-18(25-10(2)19(31)29-17)30-21(26-9)28-13-5-3-12(4-6-13)27-20(32)11-7-14(22)16(24)15(23)8-11/h7-8,10,12-13H,3-6H2,1-2H3,(H,27,32)(H,29,31)(H2,25,26,28,30)/t10-,12?,13?/m0/s1
InChIKeyLGXRMMVERCSPMS-PKSQDBQZSA-N
XLogP3.11
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3,4,5-trifluorobenzamide
CID 66631543
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)piperidin-4-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146203655
3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride
CID 69241358
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
CID 23027828
(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
CID 161040999
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027827
1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202728
3-amino-N-cyclopentyl-5-fluoro-4-methylbenzamide
CID 60861850
N-cycloheptyl-3,5-difluoro-4-(methylamino)benzamide
CID 63187586
3,4,5-trifluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429053

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide?
The IUPAC name of N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide (CID 146203360) is N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide?
The canonical SMILES for N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide is Cc1nc(NC2CCC(NC(=O)c3cc(F)c(F)c(F)c3)CC2)nc2c1NC(=O)[C@H](C)N2.
What is the InChIKey of N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide?
The InChIKey is LGXRMMVERCSPMS-PKSQDBQZSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-9-17-18(25-10(2)19(31)29-17)30-21(26-9)28-13-5-3-12(4-6-13)27-20(32)11-7-14(22)16(24)15(23)8-11/h7-8,10,12-13H,3-6H2,1-2H3,(H,27,32)(H,29,31)(H2,25,26,28,30)/t10-,12?,13?/m0/s1.
What are the key properties of N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide?
N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide has a molecular weight of 448.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 146203360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).