1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide

C30H38N6O3 — CID 67980377

IUPAC1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide
SMILESCC1(C(N)=O)CCCN1CC1CC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H38N6O3/c1-29(28(32)37)8-3-11-35(29)15-19-12-21(13-19)36-16-24(25-26(31)33-18-34-27(25)36)20-4-2-5-23(14-20)38-17-30-9-6-22(39-30)7-10-30/h2,4-5,14,16,18-19,21-22H,3,6-13,15,17H2,1H3,(H2,32,37)(H2,31,33,34)
InChIKeyIERSOGOEWORNFV-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.06
Rot. Bonds8

About 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide

1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 67980377) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide
PubChem CID67980377
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide
SMILESCC1(C(N)=O)CCCN1CC1CC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H38N6O3/c1-29(28(32)37)8-3-11-35(29)15-19-12-21(13-19)36-16-24(25-26(31)33-18-34-27(25)36)20-4-2-5-23(14-20)38-17-30-9-6-22(39-30)7-10-30/h2,4-5,14,16,18-19,21-22H,3,6-13,15,17H2,1H3,(H2,32,37)(H2,31,33,34)
InChIKeyIERSOGOEWORNFV-UHFFFAOYSA-N
XLogP4.06
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide (CID 67980377) is 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide is CC1(C(N)=O)CCCN1CC1CC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is IERSOGOEWORNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-29(28(32)37)8-3-11-35(29)15-19-12-21(13-19)36-16-24(25-26(31)33-18-34-27(25)36)20-4-2-5-23(14-20)38-17-30-9-6-22(39-30)7-10-30/h2,4-5,14,16,18-19,21-22H,3,6-13,15,17H2,1H3,(H2,32,37)(H2,31,33,34).
What are the key properties of 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide?
1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67980377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).