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

C22H33F2N7O2 — CID 146194326

IUPAC1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea
SMILESCc1nc(NC2CC(NC(=O)NC3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C22H33F2N7O2/c1-11(2)17-19(32)29-16-12(3)25-20(30-18(16)31(17)4)26-14-9-15(10-14)28-21(33)27-13-5-7-22(23,24)8-6-13/h11,13-15,17H,5-10H2,1-4H3,(H,29,32)(H,25,26,30)(H2,27,28,33)
InChIKeyUQCKMKJUYHLILD-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.02
Rot. Bonds5

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

1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea (PubChem CID 146194326) has the molecular formula C22H33F2N7O2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea
PubChem CID146194326
Molecular FormulaC22H33F2N7O2
Molecular Weight465.55 g/mol
Exact Mass465.27
IUPAC Name1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea
SMILESCc1nc(NC2CC(NC(=O)NC3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C22H33F2N7O2/c1-11(2)17-19(32)29-16-12(3)25-20(30-18(16)31(17)4)26-14-9-15(10-14)28-21(33)27-13-5-7-22(23,24)8-6-13/h11,13-15,17H,5-10H2,1-4H3,(H,29,32)(H,25,26,30)(H2,27,28,33)
InChIKeyUQCKMKJUYHLILD-UHFFFAOYSA-N
XLogP3.02
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea (CID 146194326) is 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea is Cc1nc(NC2CC(NC(=O)NC3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea?
The InChIKey is UQCKMKJUYHLILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N7O2/c1-11(2)17-19(32)29-16-12(3)25-20(30-18(16)31(17)4)26-14-9-15(10-14)28-21(33)27-13-5-7-22(23,24)8-6-13/h11,13-15,17H,5-10H2,1-4H3,(H,29,32)(H,25,26,30)(H2,27,28,33).
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea?
1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea has a molecular weight of 465.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea is sourced from PubChem (CID 146194326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).