7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

C23H33N5O — CID 58015965

IUPAC7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCC(CC)N1CCc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc21
InChIInChI=1S/C23H33N5O/c1-3-20(4-2)28-13-10-18-17-24-23(26-22(18)28)25-19-8-7-9-21(16-19)29-15-14-27-11-5-6-12-27/h7-9,16-17,20H,3-6,10-15H2,1-2H3,(H,24,25,26)
InChIKeyHUQCIOWFMQPMOH-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.25
Rot. Bonds9

About 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 58015965) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID58015965
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCC(CC)N1CCc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc21
InChIInChI=1S/C23H33N5O/c1-3-20(4-2)28-13-10-18-17-24-23(26-22(18)28)25-19-8-7-9-21(16-19)29-15-14-27-11-5-6-12-27/h7-9,16-17,20H,3-6,10-15H2,1-2H3,(H,24,25,26)
InChIKeyHUQCIOWFMQPMOH-UHFFFAOYSA-N
XLogP4.25
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (CID 58015965) is 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is CCC(CC)N1CCc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc21.
What is the InChIKey of 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HUQCIOWFMQPMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-3-20(4-2)28-13-10-18-17-24-23(26-22(18)28)25-19-8-7-9-21(16-19)29-15-14-27-11-5-6-12-27/h7-9,16-17,20H,3-6,10-15H2,1-2H3,(H,24,25,26).
What are the key properties of 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 395.55 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58015965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).