2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine

C48H49F4N11O2 — CID 157044367

IUPAC2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine
SMILESCc1cc([C@@H]2C[C@H](c3nc(-c4ccc(CC5C[C@H](c6nc(C7CC(C(F)(F)F)C7)c7nc(C)c(C)nc7n6)C[C@H](c6cnn(C)c6)O5)cc4F)c4nc(C)c(C)nc4n3)CCO2)ccn1
InChIInChI=1S/C48H49F4N11O2/c1-23-13-29(9-11-53-23)38-19-30(10-12-64-38)44-60-41(43-47(61-44)58-27(5)25(3)56-43)36-8-7-28(15-37(36)49)14-35-18-32(20-39(65-35)33-21-54-63(6)22-33)45-59-40(31-16-34(17-31)48(50,51)52)42-46(62-45)57-26(4)24(2)55-42/h7-9,11,13,15,21-22,30-32,34-35,38-39H,10,12,14,16-20H2,1-6H3/t30-,31?,32+,34?,35?,38+,39-/m1/s1
InChIKeySITHPTJKMWXGRK-KKOWKNMNSA-N
MW887.99 g/mol
LogP9.57
Rot. Bonds8

About 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine

2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine (PubChem CID 157044367) has the molecular formula C48H49F4N11O2 and a molecular weight of 887.99 g/mol. Its IUPAC name is 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine.

Molecular Properties

Compound Name2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine
PubChem CID157044367
Molecular FormulaC48H49F4N11O2
Molecular Weight887.99 g/mol
Exact Mass887.40
IUPAC Name2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine
SMILESCc1cc([C@@H]2C[C@H](c3nc(-c4ccc(CC5C[C@H](c6nc(C7CC(C(F)(F)F)C7)c7nc(C)c(C)nc7n6)C[C@H](c6cnn(C)c6)O5)cc4F)c4nc(C)c(C)nc4n3)CCO2)ccn1
InChIInChI=1S/C48H49F4N11O2/c1-23-13-29(9-11-53-23)38-19-30(10-12-64-38)44-60-41(43-47(61-44)58-27(5)25(3)56-43)36-8-7-28(15-37(36)49)14-35-18-32(20-39(65-35)33-21-54-63(6)22-33)45-59-40(31-16-34(17-31)48(50,51)52)42-46(62-45)57-26(4)24(2)55-42/h7-9,11,13,15,21-22,30-32,34-35,38-39H,10,12,14,16-20H2,1-6H3/t30-,31?,32+,34?,35?,38+,39-/m1/s1
InChIKeySITHPTJKMWXGRK-KKOWKNMNSA-N
XLogP9.57
TPSA152.29 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.99
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine with MolForge

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Related Compounds

5-[6-(4-tert-Butoxymethyl-phenyl)-pyridazin-3-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 44216932
2-[4-(4,6-Dimethylpyrimidin-2-yl)phenyl]-3,6-dimethyl-5-(4-pyrimidin-2-ylphenyl)pyrazine;5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyridazine
CID 143918022
5-[3-[4-[Methoxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 145512396
5-[3-[4-[[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-methoxymethyl]-3-fluorophenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 145512455
1-[4-[(1S)-1-methoxyethyl]-6-methyl-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
CID 152398821
1-[4-(1-Methoxyethyl)-6-methyl-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
CID 152398822
1-[4-[(1S)-1-methoxyethyl]-6-methyl-1,5-naphthyridin-3-yl]-3-[2-methyl-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772550
1-[4-(1-Methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772564
1-[4-[(1R)-1-methoxyethyl]-6-methyl-1,5-naphthyridin-3-yl]-3-[2-methyl-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772589
1-[4-[(1R)-1-methoxyethyl]-6-methyl-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772624
1-[6-Ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772637
1-[6-(Difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772674

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine?
The IUPAC name of 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine (CID 157044367) is 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine.
What is the SMILES notation for 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine?
The canonical SMILES for 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine is Cc1cc([C@@H]2C[C@H](c3nc(-c4ccc(CC5C[C@H](c6nc(C7CC(C(F)(F)F)C7)c7nc(C)c(C)nc7n6)C[C@H](c6cnn(C)c6)O5)cc4F)c4nc(C)c(C)nc4n3)CCO2)ccn1.
What is the InChIKey of 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine?
The InChIKey is SITHPTJKMWXGRK-KKOWKNMNSA-N. The full InChI is InChI=1S/C48H49F4N11O2/c1-23-13-29(9-11-53-23)38-19-30(10-12-64-38)44-60-41(43-47(61-44)58-27(5)25(3)56-43)36-8-7-28(15-37(36)49)14-35-18-32(20-39(65-35)33-21-54-63(6)22-33)45-59-40(31-16-34(17-31)48(50,51)52)42-46(62-45)57-26(4)24(2)55-42/h7-9,11,13,15,21-22,30-32,34-35,38-39H,10,12,14,16-20H2,1-6H3/t30-,31?,32+,34?,35?,38+,39-/m1/s1.
What are the key properties of 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine?
2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine has a molecular weight of 887.99 g/mol, XLogP of 9.57, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-2-[[4-[6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridin-4-yl]-3-fluorophenyl]methyl]-6-(1-methylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine is sourced from PubChem (CID 157044367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).