N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide

C14H20N4O2 — CID 95198090

IUPACN-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C)C(=O)N1Cc2cnc(CC)nc2C1
InChIInChI=1S/C14H20N4O2/c1-4-12-15-6-10-7-18(8-11(10)17-12)14(20)9(3)16-13(19)5-2/h6,9H,4-5,7-8H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeyPEKXUZKDRDUDPP-VIFPVBQESA-N
MW276.34 g/mol
LogP0.80
Rot. Bonds4

About N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide

N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 95198090) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide
PubChem CID95198090
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC NameN-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C)C(=O)N1Cc2cnc(CC)nc2C1
InChIInChI=1S/C14H20N4O2/c1-4-12-15-6-10-7-18(8-11(10)17-12)14(20)9(3)16-13(19)5-2/h6,9H,4-5,7-8H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeyPEKXUZKDRDUDPP-VIFPVBQESA-N
XLogP0.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide (CID 95198090) is N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)N[C@@H](C)C(=O)N1Cc2cnc(CC)nc2C1.
What is the InChIKey of N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is PEKXUZKDRDUDPP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N4O2/c1-4-12-15-6-10-7-18(8-11(10)17-12)14(20)9(3)16-13(19)5-2/h6,9H,4-5,7-8H2,1-3H3,(H,16,19)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide?
N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 276.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 95198090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).