1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea

C20H22F3N7O2 — CID 146194667

IUPAC1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea
SMILESCc1nc(NC2CC(NC(=O)Nc3ccc(F)c(F)c3F)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22F3N7O2/c1-8-16-17(30(3)9(2)18(31)28-16)29-19(24-8)25-10-6-11(7-10)26-20(32)27-13-5-4-12(21)14(22)15(13)23/h4-5,9-11H,6-7H2,1-3H3,(H,28,31)(H,24,25,29)(H2,26,27,32)/t9-,10?,11?/m0/s1
InChIKeyPNXKKLFFKOQAPN-WHXUTIOJSA-N
MW449.44 g/mol
LogP2.74
Rot. Bonds4

About 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea

1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea (PubChem CID 146194667) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea
PubChem CID146194667
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea
SMILESCc1nc(NC2CC(NC(=O)Nc3ccc(F)c(F)c3F)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22F3N7O2/c1-8-16-17(30(3)9(2)18(31)28-16)29-19(24-8)25-10-6-11(7-10)26-20(32)27-13-5-4-12(21)14(22)15(13)23/h4-5,9-11H,6-7H2,1-3H3,(H,28,31)(H,24,25,29)(H2,26,27,32)/t9-,10?,11?/m0/s1
InChIKeyPNXKKLFFKOQAPN-WHXUTIOJSA-N
XLogP2.74
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.74
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

(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194799
1-(1-methylpiperidin-4-yl)-3-(2,3,4-trifluorophenyl)urea
CID 47133044
(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 159619875
(7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 176855005
(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
CID 161040999
tert-butyl N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]carbamate
CID 150340735
(7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146202678
(7S)-7-ethyl-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146202424
(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 146195001
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(7S)-7-(1-methoxycyclopropyl)-4,8-dimethyl-2-[[3-[5-(trifluoromethyl)pyrazole-1-carbonyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146202621
4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146194931

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea?
The IUPAC name of 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea (CID 146194667) is 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea.
What is the SMILES notation for 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea?
The canonical SMILES for 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea is Cc1nc(NC2CC(NC(=O)Nc3ccc(F)c(F)c3F)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea?
The InChIKey is PNXKKLFFKOQAPN-WHXUTIOJSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-8-16-17(30(3)9(2)18(31)28-16)29-19(24-8)25-10-6-11(7-10)26-20(32)27-13-5-4-12(21)14(22)15(13)23/h4-5,9-11H,6-7H2,1-3H3,(H,28,31)(H,24,25,29)(H2,26,27,32)/t9-,10?,11?/m0/s1.
What are the key properties of 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea?
1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea has a molecular weight of 449.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea is sourced from PubChem (CID 146194667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).