2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C26H40FN5O4 — CID 68664714

IUPAC2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOCCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(OCCOC)c1
InChIInChI=1S/C26H40FN5O4/c1-25(2)15-19(16-26(3,4)32(25)5)29-23-22(27)17-28-24(31-23)30-18-12-20(35-10-8-33-6)14-21(13-18)36-11-9-34-7/h12-14,17,19H,8-11,15-16H2,1-7H3,(H2,28,29,30,31)
InChIKeyUCBLCDTWPSGBQJ-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.47
Rot. Bonds12

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

2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68664714) has the molecular formula C26H40FN5O4 and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68664714
Molecular FormulaC26H40FN5O4
Molecular Weight505.64 g/mol
Exact Mass505.31
IUPAC Name2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOCCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(OCCOC)c1
InChIInChI=1S/C26H40FN5O4/c1-25(2)15-19(16-26(3,4)32(25)5)29-23-22(27)17-28-24(31-23)30-18-12-20(35-10-8-33-6)14-21(13-18)36-11-9-34-7/h12-14,17,19H,8-11,15-16H2,1-7H3,(H2,28,29,30,31)
InChIKeyUCBLCDTWPSGBQJ-UHFFFAOYSA-N
XLogP4.47
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 87285927
(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid
CID 68665827
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 87535151
5-fluoro-2-N-(4-fluoro-3-pyridin-4-ylphenyl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664781
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
5-fluoro-2-N-[4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664885
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
CID 53239614
2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665943
2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68668905
methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
CID 140551188

Frequently Asked Questions

What is the IUPAC name of 2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68664714) is 2-N-[3,5-bis(2-methoxyethoxy)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-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is COCCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(OCCOC)c1.
What is the InChIKey of 2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is UCBLCDTWPSGBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN5O4/c1-25(2)15-19(16-26(3,4)32(25)5)29-23-22(27)17-28-24(31-23)30-18-12-20(35-10-8-33-6)14-21(13-18)36-11-9-34-7/h12-14,17,19H,8-11,15-16H2,1-7H3,(H2,28,29,30,31).
What are the key properties of 2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 505.64 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68664714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).