4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine

C28H35ClF3N5O4 — CID 168992902

IUPAC4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine
SMILESC1COCCN1.CC1CC1C(F)(F)F.O=CN1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C19H19ClN4O3.C5H7F3.C4H9NO/c20-16-10-15-17(24(16)14-4-2-1-3-5-14)21-12-23(18(15)26)11-19(27)6-8-22(13-25)9-7-19;1-3-2-4(3)5(6,7)8;1-3-6-4-2-5-1/h1-5,10,12-13,27H,6-9,11H2;3-4H,2H2,1H3;5H,1-4H2
InChIKeyLBDZGIIPNOJXDE-UHFFFAOYSA-N
MW598.07 g/mol
LogP3.63
Rot. Bonds4

About 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine

4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine (PubChem CID 168992902) has the molecular formula C28H35ClF3N5O4 and a molecular weight of 598.07 g/mol. Its IUPAC name is 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine.

Molecular Properties

Compound Name4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine
PubChem CID168992902
Molecular FormulaC28H35ClF3N5O4
Molecular Weight598.07 g/mol
Exact Mass597.23
IUPAC Name4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine
SMILESC1COCCN1.CC1CC1C(F)(F)F.O=CN1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C19H19ClN4O3.C5H7F3.C4H9NO/c20-16-10-15-17(24(16)14-4-2-1-3-5-14)21-12-23(18(15)26)11-19(27)6-8-22(13-25)9-7-19;1-3-2-4(3)5(6,7)8;1-3-6-4-2-5-1/h1-5,10,12-13,27H,6-9,11H2;3-4H,2H2,1H3;5H,1-4H2
InChIKeyLBDZGIIPNOJXDE-UHFFFAOYSA-N
XLogP3.63
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.07
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine?
The IUPAC name of 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine (CID 168992902) is 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine.
What is the SMILES notation for 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine?
The canonical SMILES for 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine is C1COCCN1.CC1CC1C(F)(F)F.O=CN1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccccc3)c2=O)CC1.
What is the InChIKey of 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine?
The InChIKey is LBDZGIIPNOJXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3.C5H7F3.C4H9NO/c20-16-10-15-17(24(16)14-4-2-1-3-5-14)21-12-23(18(15)26)11-19(27)6-8-22(13-25)9-7-19;1-3-2-4(3)5(6,7)8;1-3-6-4-2-5-1/h1-5,10,12-13,27H,6-9,11H2;3-4H,2H2,1H3;5H,1-4H2.
What are the key properties of 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine?
4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine has a molecular weight of 598.07 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carbaldehyde;1-methyl-2-(trifluoromethyl)cyclopropane;morpholine is sourced from PubChem (CID 168992902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).