2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine

C28H28F3N7O — CID 166121392

IUPAC2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine
SMILESCc1nc2nc(N3CC(C)OC(c4cnn(C5CC5)c4)C3)nc(-c3ccc4c(c3F)CCC4(F)F)c2nc1C
InChIInChI=1S/C28H28F3N7O/c1-14-11-37(13-22(39-14)17-10-32-38(12-17)18-4-5-18)27-35-24(25-26(36-27)34-16(3)15(2)33-25)20-6-7-21-19(23(20)29)8-9-28(21,30)31/h6-7,10,12,14,18,22H,4-5,8-9,11,13H2,1-3H3
InChIKeyJGAQBDGCQDNYKW-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.38
Rot. Bonds4

About 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine

2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine (PubChem CID 166121392) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine.

Molecular Properties

Compound Name2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine
PubChem CID166121392
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine
SMILESCc1nc2nc(N3CC(C)OC(c4cnn(C5CC5)c4)C3)nc(-c3ccc4c(c3F)CCC4(F)F)c2nc1C
InChIInChI=1S/C28H28F3N7O/c1-14-11-37(13-22(39-14)17-10-32-38(12-17)18-4-5-18)27-35-24(25-26(36-27)34-16(3)15(2)33-25)20-6-7-21-19(23(20)29)8-9-28(21,30)31/h6-7,10,12,14,18,22H,4-5,8-9,11,13H2,1-3H3
InChIKeyJGAQBDGCQDNYKW-UHFFFAOYSA-N
XLogP5.38
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044918
(2R,6R)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157045344
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine
CID 166122547
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-bis(trideuteriomethyl)pteridin-2-yl]-6-methylmorpholine
CID 166121864
(2R,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(5-methylthiophen-2-yl)pteridin-2-yl]-6-methylmorpholine
CID 166121862
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine
CID 166123073
(2S,6S)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044817
(2R,6R)-4-(4-cyclobutyl-6,7-dimethylpteridin-2-yl)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166121712
(2R,6S)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)morpholine
CID 166121706
(2R,6S)-4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazin-6-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166122080
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]-6-methylmorpholine
CID 166121638
4-[6-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazin-8-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166122594

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine?
The IUPAC name of 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine (CID 166121392) is 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine.
What is the SMILES notation for 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine?
The canonical SMILES for 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine is Cc1nc2nc(N3CC(C)OC(c4cnn(C5CC5)c4)C3)nc(-c3ccc4c(c3F)CCC4(F)F)c2nc1C.
What is the InChIKey of 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine?
The InChIKey is JGAQBDGCQDNYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-14-11-37(13-22(39-14)17-10-32-38(12-17)18-4-5-18)27-35-24(25-26(36-27)34-16(3)15(2)33-25)20-6-7-21-19(23(20)29)8-9-28(21,30)31/h6-7,10,12,14,18,22H,4-5,8-9,11,13H2,1-3H3.
What are the key properties of 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine?
2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine has a molecular weight of 535.57 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-(1,1,4-trifluoro-2,3-dihydroinden-5-yl)pteridin-2-yl]-6-methylmorpholine is sourced from PubChem (CID 166121392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).