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

C23H35F2N7O2 — CID 146194395

IUPAC1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-1-methylurea
SMILESCc1nc(NC2CC(NC(=O)N(C)C3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C23H35F2N7O2/c1-12(2)18-20(33)29-17-13(3)26-21(30-19(17)32(18)5)27-14-10-15(11-14)28-22(34)31(4)16-6-8-23(24,25)9-7-16/h12,14-16,18H,6-11H2,1-5H3,(H,28,34)(H,29,33)(H,26,27,30)
InChIKeyHJELIVVNGUENRA-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.36
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]-1-methylurea

1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-1-methylurea (PubChem CID 146194395) has the molecular formula C23H35F2N7O2 and a molecular weight of 479.58 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]-1-methylurea.

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]-1-methylurea
PubChem CID146194395
Molecular FormulaC23H35F2N7O2
Molecular Weight479.58 g/mol
Exact Mass479.28
IUPAC Name1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-1-methylurea
SMILESCc1nc(NC2CC(NC(=O)N(C)C3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C23H35F2N7O2/c1-12(2)18-20(33)29-17-13(3)26-21(30-19(17)32(18)5)27-14-10-15(11-14)28-22(34)31(4)16-6-8-23(24,25)9-7-16/h12,14-16,18H,6-11H2,1-5H3,(H,28,34)(H,29,33)(H,26,27,30)
InChIKeyHJELIVVNGUENRA-UHFFFAOYSA-N
XLogP3.36
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.36
H-Bond Donors ≤ 53
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]-1-methylurea 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]-1-methylurea?
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]-1-methylurea (CID 146194395) is 1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-1-methylurea.
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]-1-methylurea?
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]-1-methylurea is Cc1nc(NC2CC(NC(=O)N(C)C3CCC(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]-1-methylurea?
The InChIKey is HJELIVVNGUENRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F2N7O2/c1-12(2)18-20(33)29-17-13(3)26-21(30-19(17)32(18)5)27-14-10-15(11-14)28-22(34)31(4)16-6-8-23(24,25)9-7-16/h12,14-16,18H,6-11H2,1-5H3,(H,28,34)(H,29,33)(H,26,27,30).
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]-1-methylurea?
1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-1-methylurea has a molecular weight of 479.58 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 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]-1-methylurea is sourced from PubChem (CID 146194395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).