(2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

C21H25F2N7O — CID 157044378

IUPAC(2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@H](c4cnn(C)c4)C3)nc(C3CC(C(F)F)C3)c2nc1C
InChIInChI=1S/C21H25F2N7O/c1-11-12(2)26-20-18(25-11)17(13-6-14(7-13)19(22)23)27-21(28-20)30-4-5-31-16(10-30)15-8-24-29(3)9-15/h8-9,13-14,16,19H,4-7,10H2,1-3H3/t13?,14?,16-/m0/s1
InChIKeyIMOBFLZMVQKMGQ-XUJLQICISA-N
MW429.48 g/mol
LogP3.11
Rot. Bonds4

About (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

(2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157044378) has the molecular formula C21H25F2N7O and a molecular weight of 429.48 g/mol. Its IUPAC name is (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID157044378
Molecular FormulaC21H25F2N7O
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name(2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@H](c4cnn(C)c4)C3)nc(C3CC(C(F)F)C3)c2nc1C
InChIInChI=1S/C21H25F2N7O/c1-11-12(2)26-20-18(25-11)17(13-6-14(7-13)19(22)23)27-21(28-20)30-4-5-31-16(10-30)15-8-24-29(3)9-15/h8-9,13-14,16,19H,4-7,10H2,1-3H3/t13?,14?,16-/m0/s1
InChIKeyIMOBFLZMVQKMGQ-XUJLQICISA-N
XLogP3.11
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-4-[6,7-dimethyl-4-(3,3,3-trifluoropropyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044346
4-[6,7-Dimethyl-4-(2,3,4-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044352
2-(1-Cyclopropylpyrazol-4-yl)-4-[7-methyl-4-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]pteridin-2-yl]morpholine
CID 157044354
(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine
CID 157044387
(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine
CID 157044389
4-[4-(2,4-Difluorophenyl)-7-methylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044396
(2S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine
CID 157044407
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
CID 157044414
(2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044435
(2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044445
(2S)-4-[6,7-dimethyl-4-(3,4,5-trifluorophenyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157044457
(2S)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine
CID 157044461

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (CID 157044378) is (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is Cc1nc2nc(N3CCO[C@H](c4cnn(C)c4)C3)nc(C3CC(C(F)F)C3)c2nc1C.
What is the InChIKey of (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is IMOBFLZMVQKMGQ-XUJLQICISA-N. The full InChI is InChI=1S/C21H25F2N7O/c1-11-12(2)26-20-18(25-11)17(13-6-14(7-13)19(22)23)27-21(28-20)30-4-5-31-16(10-30)15-8-24-29(3)9-15/h8-9,13-14,16,19H,4-7,10H2,1-3H3/t13?,14?,16-/m0/s1.
What are the key properties of (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
(2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 429.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157044378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).