(6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine

C46H44F2N14O2 — CID 157044540

IUPAC(6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine
SMILESCc1ccc(-c2nc(N3CC(Cc4ccc(-c5nc(N6CCO[C@@H](c7cnn(C8CC8)c7)C6)nc6nc(C)cnc56)c(F)c4)O[C@@H](c4cnn(C)c4)C3)nc3nc(C)cnc23)c(F)c1
InChIInChI=1S/C46H44F2N14O2/c1-25-5-9-33(35(47)13-25)39-41-44(54-27(3)17-49-41)58-46(56-39)61-22-32(64-38(24-61)29-18-51-59(4)20-29)14-28-6-10-34(36(48)15-28)40-42-43(53-26(2)16-50-42)57-45(55-40)60-11-12-63-37(23-60)30-19-52-62(21-30)31-7-8-31/h5-6,9-10,13,15-21,31-32,37-38H,7-8,11-12,14,22-24H2,1-4H3/t32?,37-,38-/m1/s1
InChIKeySEHFVUUESLUGEU-XTWLWDBKSA-N
MW862.95 g/mol
LogP6.72
Rot. Bonds9

About (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine

(6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157044540) has the molecular formula C46H44F2N14O2 and a molecular weight of 862.95 g/mol. Its IUPAC name is (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine
PubChem CID157044540
Molecular FormulaC46H44F2N14O2
Molecular Weight862.95 g/mol
Exact Mass862.37
IUPAC Name(6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine
SMILESCc1ccc(-c2nc(N3CC(Cc4ccc(-c5nc(N6CCO[C@@H](c7cnn(C8CC8)c7)C6)nc6nc(C)cnc56)c(F)c4)O[C@@H](c4cnn(C)c4)C3)nc3nc(C)cnc23)c(F)c1
InChIInChI=1S/C46H44F2N14O2/c1-25-5-9-33(35(47)13-25)39-41-44(54-27(3)17-49-41)58-46(56-39)61-22-32(64-38(24-61)29-18-51-59(4)20-29)14-28-6-10-34(36(48)15-28)40-42-43(53-26(2)16-50-42)57-45(55-40)60-11-12-63-37(23-60)30-19-52-62(21-30)31-7-8-31/h5-6,9-10,13,15-21,31-32,37-38H,7-8,11-12,14,22-24H2,1-4H3/t32?,37-,38-/m1/s1
InChIKeySEHFVUUESLUGEU-XTWLWDBKSA-N
XLogP6.72
TPSA163.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.95
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine with MolForge

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Related Compounds

US9725449, Example 237
CID 122694887
(S)-4-(5-(3-fluoro-4-(morpholinomethyl)phenyl)pyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine
CID 73505782
4-[5-[3-Fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118364827
3-[4-[5-[(4-Fluorophenyl)-methoxymethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 168264014
4-[5-[3-Fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118364804
(S)-4-(5-(3-fluoro-4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine
CID 118364826
11-[4-(1-Cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 155166434
(2S)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine
CID 157044347
4-[6,7-Dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044352
(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]-6-methylmorpholine
CID 157044356
(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044357
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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine (CID 157044540) is (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine is Cc1ccc(-c2nc(N3CC(Cc4ccc(-c5nc(N6CCO[C@@H](c7cnn(C8CC8)c7)C6)nc6nc(C)cnc56)c(F)c4)O[C@@H](c4cnn(C)c4)C3)nc3nc(C)cnc23)c(F)c1.
What is the InChIKey of (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is SEHFVUUESLUGEU-XTWLWDBKSA-N. The full InChI is InChI=1S/C46H44F2N14O2/c1-25-5-9-33(35(47)13-25)39-41-44(54-27(3)17-49-41)58-46(56-39)61-22-32(64-38(24-61)29-18-51-59(4)20-29)14-28-6-10-34(36(48)15-28)40-42-43(53-26(2)16-50-42)57-45(55-40)60-11-12-63-37(23-60)30-19-52-62(21-30)31-7-8-31/h5-6,9-10,13,15-21,31-32,37-38H,7-8,11-12,14,22-24H2,1-4H3/t32?,37-,38-/m1/s1.
What are the key properties of (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine?
(6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 862.95 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157044540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).