3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide

C22H21F2N5O2 — CID 67458257

IUPAC3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1
InChIInChI=1S/C22H21F2N5O2/c1-25-20(31)13-4-5-18(30)16(7-13)14-10-27-21(28-11-14)29-12-22(8-15(23)9-22)19-17(24)3-2-6-26-19/h2-7,10-11,15,30H,8-9,12H2,1H3,(H,25,31)(H,27,28,29)
InChIKeyKGHBJWWSFKAZLS-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.22
Rot. Bonds6

About 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide

3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide (PubChem CID 67458257) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
PubChem CID67458257
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1
InChIInChI=1S/C22H21F2N5O2/c1-25-20(31)13-4-5-18(30)16(7-13)14-10-27-21(28-11-14)29-12-22(8-15(23)9-22)19-17(24)3-2-6-26-19/h2-7,10-11,15,30H,8-9,12H2,1H3,(H,25,31)(H,27,28,29)
InChIKeyKGHBJWWSFKAZLS-UHFFFAOYSA-N
XLogP3.22
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide?
The IUPAC name of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide (CID 67458257) is 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide is CNC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1.
What is the InChIKey of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide?
The InChIKey is KGHBJWWSFKAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-25-20(31)13-4-5-18(30)16(7-13)14-10-27-21(28-11-14)29-12-22(8-15(23)9-22)19-17(24)3-2-6-26-19/h2-7,10-11,15,30H,8-9,12H2,1H3,(H,25,31)(H,27,28,29).
What are the key properties of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide?
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide has a molecular weight of 425.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide is sourced from PubChem (CID 67458257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).