(4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide

C17H25N5O3 — CID 56739668

IUPAC(4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N1Cc2cnc(CC(C)C)nc2C1
InChIInChI=1S/C17H25N5O3/c1-10(2)6-16-19-7-12-8-22(9-14(12)21-16)17(25)13(20-11(3)23)4-5-15(18)24/h7,10,13H,4-6,8-9H2,1-3H3,(H2,18,24)(H,20,23)/t13-/m0/s1
InChIKeyPWZGRNOZCWKZGY-ZDUSSCGKSA-N
MW347.42 g/mol
LogP0.29
Rot. Bonds7

About (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide

(4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide (PubChem CID 56739668) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide.

Molecular Properties

Compound Name(4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide
PubChem CID56739668
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N1Cc2cnc(CC(C)C)nc2C1
InChIInChI=1S/C17H25N5O3/c1-10(2)6-16-19-7-12-8-22(9-14(12)21-16)17(25)13(20-11(3)23)4-5-15(18)24/h7,10,13H,4-6,8-9H2,1-3H3,(H2,18,24)(H,20,23)/t13-/m0/s1
InChIKeyPWZGRNOZCWKZGY-ZDUSSCGKSA-N
XLogP0.29
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide?
The IUPAC name of (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide (CID 56739668) is (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide.
What is the SMILES notation for (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide?
The canonical SMILES for (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)N1Cc2cnc(CC(C)C)nc2C1.
What is the InChIKey of (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide?
The InChIKey is PWZGRNOZCWKZGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-10(2)6-16-19-7-12-8-22(9-14(12)21-16)17(25)13(20-11(3)23)4-5-15(18)24/h7,10,13H,4-6,8-9H2,1-3H3,(H2,18,24)(H,20,23)/t13-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide?
(4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide has a molecular weight of 347.42 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide is sourced from PubChem (CID 56739668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).