1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone

C20H26N8O2 — CID 118444212

IUPAC1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H26N8O2/c1-13(29)27-4-2-15(12-27)28-5-3-16-17(14-10-22-19(21)23-11-14)24-20(25-18(16)28)26-6-8-30-9-7-26/h10-11,15H,2-9,12H2,1H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyIIBITJPFRWMPFL-HNNXBMFYSA-N
MW410.48 g/mol
LogP0.34
Rot. Bonds3

About 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone (PubChem CID 118444212) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone
PubChem CID118444212
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H26N8O2/c1-13(29)27-4-2-15(12-27)28-5-3-16-17(14-10-22-19(21)23-11-14)24-20(25-18(16)28)26-6-8-30-9-7-26/h10-11,15H,2-9,12H2,1H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyIIBITJPFRWMPFL-HNNXBMFYSA-N
XLogP0.34
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone (CID 118444212) is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.
What is the InChIKey of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is IIBITJPFRWMPFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-13(29)27-4-2-15(12-27)28-5-3-16-17(14-10-22-19(21)23-11-14)24-20(25-18(16)28)26-6-8-30-9-7-26/h10-11,15H,2-9,12H2,1H3,(H2,21,22,23)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 410.48 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118444212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).