2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine

C35H40FN5O2 — CID 68666220

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(N(Cc2ccc(-c3ccccc3)cc2)c2nc(Nc3ccc4c(c3)OCCO4)ncc2F)CC1(C)C
InChIInChI=1S/C35H40FN5O2/c1-34(2)20-28(21-35(3,4)40(34)5)41(23-24-11-13-26(14-12-24)25-9-7-6-8-10-25)32-29(36)22-37-33(39-32)38-27-15-16-30-31(19-27)43-18-17-42-30/h6-16,19,22,28H,17-18,20-21,23H2,1-5H3,(H,37,38,39)
InChIKeyREQLUZYXUFTHTF-UHFFFAOYSA-N
MW581.74 g/mol
LogP7.46
Rot. Bonds7

About 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 68666220) has the molecular formula C35H40FN5O2 and a molecular weight of 581.74 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID68666220
Molecular FormulaC35H40FN5O2
Molecular Weight581.74 g/mol
Exact Mass581.32
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(N(Cc2ccc(-c3ccccc3)cc2)c2nc(Nc3ccc4c(c3)OCCO4)ncc2F)CC1(C)C
InChIInChI=1S/C35H40FN5O2/c1-34(2)20-28(21-35(3,4)40(34)5)41(23-24-11-13-26(14-12-24)25-9-7-6-8-10-25)32-29(36)22-37-33(39-32)38-27-15-16-30-31(19-27)43-18-17-42-30/h6-16,19,22,28H,17-18,20-21,23H2,1-5H3,(H,37,38,39)
InChIKeyREQLUZYXUFTHTF-UHFFFAOYSA-N
XLogP7.46
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine (CID 68666220) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine is CN1C(C)(C)CC(N(Cc2ccc(-c3ccccc3)cc2)c2nc(Nc3ccc4c(c3)OCCO4)ncc2F)CC1(C)C.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is REQLUZYXUFTHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O2/c1-34(2)20-28(21-35(3,4)40(34)5)41(23-24-11-13-26(14-12-24)25-9-7-6-8-10-25)32-29(36)22-37-33(39-32)38-27-15-16-30-31(19-27)43-18-17-42-30/h6-16,19,22,28H,17-18,20-21,23H2,1-5H3,(H,37,38,39).
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 581.74 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-4-N-[(4-phenylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68666220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).