2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C33H43F3N6O2 — CID 46865621

IUPAC2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(OC4CCN(Cc5ccccc5)CC4)c(OC(F)F)c3)ncc2F)CC1(C)C
InChIInChI=1S/C33H43F3N6O2/c1-32(2)18-24(19-33(3,4)41(32)5)38-29-26(34)20-37-31(40-29)39-23-11-12-27(28(17-23)44-30(35)36)43-25-13-15-42(16-14-25)21-22-9-7-6-8-10-22/h6-12,17,20,24-25,30H,13-16,18-19,21H2,1-5H3,(H2,37,38,39,40)
InChIKeyMYDBITBKPFSCII-UHFFFAOYSA-N
MW612.74 g/mol
LogP7.07
Rot. Bonds10

About 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 46865621) has the molecular formula C33H43F3N6O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID46865621
Molecular FormulaC33H43F3N6O2
Molecular Weight612.74 g/mol
Exact Mass612.34
IUPAC Name2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(OC4CCN(Cc5ccccc5)CC4)c(OC(F)F)c3)ncc2F)CC1(C)C
InChIInChI=1S/C33H43F3N6O2/c1-32(2)18-24(19-33(3,4)41(32)5)38-29-26(34)20-37-31(40-29)39-23-11-12-27(28(17-23)44-30(35)36)43-25-13-15-42(16-14-25)21-22-9-7-6-8-10-22/h6-12,17,20,24-25,30H,13-16,18-19,21H2,1-5H3,(H2,37,38,39,40)
InChIKeyMYDBITBKPFSCII-UHFFFAOYSA-N
XLogP7.07
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 46865621) is 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3ccc(OC4CCN(Cc5ccccc5)CC4)c(OC(F)F)c3)ncc2F)CC1(C)C.
What is the InChIKey of 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is MYDBITBKPFSCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N6O2/c1-32(2)18-24(19-33(3,4)41(32)5)38-29-26(34)20-37-31(40-29)39-23-11-12-27(28(17-23)44-30(35)36)43-25-13-15-42(16-14-25)21-22-9-7-6-8-10-22/h6-12,17,20,24-25,30H,13-16,18-19,21H2,1-5H3,(H2,37,38,39,40).
What are the key properties of 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 612.74 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1-benzylpiperidin-4-yl)oxy-3-(difluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46865621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).