N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide

C29H35N5O3 — CID 67980805

IUPACN-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide
SMILESNc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CCC(NC(=O)C2CC2)CC1
InChIInChI=1S/C29H35N5O3/c30-26-25-24(19-2-1-3-23(14-19)36-16-29-12-10-22(37-29)11-13-29)15-34(27(25)32-17-31-26)21-8-6-20(7-9-21)33-28(35)18-4-5-18/h1-3,14-15,17-18,20-22H,4-13,16H2,(H,33,35)(H2,30,31,32)
InChIKeyJLUONJOYBZUXIX-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.78
Rot. Bonds7

About N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide

N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 67980805) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide
PubChem CID67980805
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC NameN-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide
SMILESNc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CCC(NC(=O)C2CC2)CC1
InChIInChI=1S/C29H35N5O3/c30-26-25-24(19-2-1-3-23(14-19)36-16-29-12-10-22(37-29)11-13-29)15-34(27(25)32-17-31-26)21-8-6-20(7-9-21)33-28(35)18-4-5-18/h1-3,14-15,17-18,20-22H,4-13,16H2,(H,33,35)(H2,30,31,32)
InChIKeyJLUONJOYBZUXIX-UHFFFAOYSA-N
XLogP4.78
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide (CID 67980805) is N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide is Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CCC(NC(=O)C2CC2)CC1.
What is the InChIKey of N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide?
The InChIKey is JLUONJOYBZUXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c30-26-25-24(19-2-1-3-23(14-19)36-16-29-12-10-22(37-29)11-13-29)15-34(27(25)32-17-31-26)21-8-6-20(7-9-21)33-28(35)18-4-5-18/h1-3,14-15,17-18,20-22H,4-13,16H2,(H,33,35)(H2,30,31,32).
What are the key properties of N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide?
N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 501.63 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 67980805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).