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

C23H27F2N7O — CID 157045360

IUPAC(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine
SMILESCc1nc2nc(N3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(C3CC(C(F)F)C3)c2nc1C
InChIInChI=1S/C23H27F2N7O/c1-12-13(2)28-22-20(27-12)19(14-7-15(8-14)21(24)25)29-23(30-22)31-5-6-33-18(11-31)16-9-26-32(10-16)17-3-4-17/h9-10,14-15,17-18,21H,3-8,11H2,1-2H3/t14?,15?,18-/m0/s1
InChIKeyMKBKHFGWIPWKTO-JMLCCBQJSA-N
MW455.51 g/mol
LogP3.90
Rot. Bonds5

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

(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine (PubChem CID 157045360) has the molecular formula C23H27F2N7O and a molecular weight of 455.51 g/mol. Its IUPAC name is (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine.

Molecular Properties

Compound Name(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine
PubChem CID157045360
Molecular FormulaC23H27F2N7O
Molecular Weight455.51 g/mol
Exact Mass455.22
IUPAC Name(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine
SMILESCc1nc2nc(N3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(C3CC(C(F)F)C3)c2nc1C
InChIInChI=1S/C23H27F2N7O/c1-12-13(2)28-22-20(27-12)19(14-7-15(8-14)21(24)25)29-23(30-22)31-5-6-33-18(11-31)16-9-26-32(10-16)17-3-4-17/h9-10,14-15,17-18,21H,3-8,11H2,1-2H3/t14?,15?,18-/m0/s1
InChIKeyMKBKHFGWIPWKTO-JMLCCBQJSA-N
XLogP3.90
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine?
The IUPAC name of (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine (CID 157045360) is (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine.
What is the SMILES notation for (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine?
The canonical SMILES for (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine is Cc1nc2nc(N3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(C3CC(C(F)F)C3)c2nc1C.
What is the InChIKey of (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine?
The InChIKey is MKBKHFGWIPWKTO-JMLCCBQJSA-N. The full InChI is InChI=1S/C23H27F2N7O/c1-12-13(2)28-22-20(27-12)19(14-7-15(8-14)21(24)25)29-23(30-22)31-5-6-33-18(11-31)16-9-26-32(10-16)17-3-4-17/h9-10,14-15,17-18,21H,3-8,11H2,1-2H3/t14?,15?,18-/m0/s1.
What are the key properties of (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine?
(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine has a molecular weight of 455.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[3-(difluoromethyl)cyclobutyl]-6,7-dimethylpteridin-2-yl]morpholine is sourced from PubChem (CID 157045360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).