2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone

C22H29FN6O2 — CID 170362788

IUPAC2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone
SMILESCc1nc(NC2CN(C(=O)Cc3ccc(F)cc3)C2)nc2c1NC(O)[C@H](C(C)C)N2C
InChIInChI=1S/C22H29FN6O2/c1-12(2)19-21(31)26-18-13(3)24-22(27-20(18)28(19)4)25-16-10-29(11-16)17(30)9-14-5-7-15(23)8-6-14/h5-8,12,16,19,21,26,31H,9-11H2,1-4H3,(H,24,25,27)/t19-,21?/m0/s1
InChIKeyBJZUSGSUPHTOGD-ZQRQZVKFSA-N
MW428.51 g/mol
LogP1.99
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone (PubChem CID 170362788) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone
PubChem CID170362788
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone
SMILESCc1nc(NC2CN(C(=O)Cc3ccc(F)cc3)C2)nc2c1NC(O)[C@H](C(C)C)N2C
InChIInChI=1S/C22H29FN6O2/c1-12(2)19-21(31)26-18-13(3)24-22(27-20(18)28(19)4)25-16-10-29(11-16)17(30)9-14-5-7-15(23)8-6-14/h5-8,12,16,19,21,26,31H,9-11H2,1-4H3,(H,24,25,27)/t19-,21?/m0/s1
InChIKeyBJZUSGSUPHTOGD-ZQRQZVKFSA-N
XLogP1.99
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone with MolForge

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Related Compounds

2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194751
4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202331
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
2-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 110868312
2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol
CID 166645049
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 146195001
N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-3-methylbutanamide
CID 110820768
1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 170160383

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone (CID 170362788) is 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone is Cc1nc(NC2CN(C(=O)Cc3ccc(F)cc3)C2)nc2c1NC(O)[C@H](C(C)C)N2C.
What is the InChIKey of 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone?
The InChIKey is BJZUSGSUPHTOGD-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-12(2)19-21(31)26-18-13(3)24-22(27-20(18)28(19)4)25-16-10-29(11-16)17(30)9-14-5-7-15(23)8-6-14/h5-8,12,16,19,21,26,31H,9-11H2,1-4H3,(H,24,25,27)/t19-,21?/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone has a molecular weight of 428.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone is sourced from PubChem (CID 170362788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).