N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide

C23H27N5OS — CID 50836953

IUPACN-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESO=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCSCC3)c21)NC1CCCC1
InChIInChI=1S/C23H27N5OS/c29-20(26-18-8-4-5-9-18)15-28-14-19(17-6-2-1-3-7-17)21-22(28)23(25-16-24-21)27-10-12-30-13-11-27/h1-3,6-7,14,16,18H,4-5,8-13,15H2,(H,26,29)
InChIKeyXYPFVBAFYVAJHU-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.71
Rot. Bonds5

About N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide

N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide (PubChem CID 50836953) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide
PubChem CID50836953
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESO=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCSCC3)c21)NC1CCCC1
InChIInChI=1S/C23H27N5OS/c29-20(26-18-8-4-5-9-18)15-28-14-19(17-6-2-1-3-7-17)21-22(28)23(25-16-24-21)27-10-12-30-13-11-27/h1-3,6-7,14,16,18H,4-5,8-13,15H2,(H,26,29)
InChIKeyXYPFVBAFYVAJHU-UHFFFAOYSA-N
XLogP3.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide (CID 50836953) is N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide is O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCSCC3)c21)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The InChIKey is XYPFVBAFYVAJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c29-20(26-18-8-4-5-9-18)15-28-14-19(17-6-2-1-3-7-17)21-22(28)23(25-16-24-21)27-10-12-30-13-11-27/h1-3,6-7,14,16,18H,4-5,8-13,15H2,(H,26,29).
What are the key properties of N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide has a molecular weight of 421.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(7-phenyl-4-thiomorpholin-4-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 50836953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).