(2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one

C19H21N5O — CID 154788265

IUPAC(2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one
SMILESCCc1c[nH]c2ncnc(N[C@H](C)C(=O)N3Cc4ccccc4C3)c12
InChIInChI=1S/C19H21N5O/c1-3-13-8-20-17-16(13)18(22-11-21-17)23-12(2)19(25)24-9-14-6-4-5-7-15(14)10-24/h4-8,11-12H,3,9-10H2,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyAQWMHHFBBKBVDT-GFCCVEGCSA-N
MW335.41 g/mol
LogP2.86
Rot. Bonds4

About (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one

(2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one (PubChem CID 154788265) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one
PubChem CID154788265
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one
SMILESCCc1c[nH]c2ncnc(N[C@H](C)C(=O)N3Cc4ccccc4C3)c12
InChIInChI=1S/C19H21N5O/c1-3-13-8-20-17-16(13)18(22-11-21-17)23-12(2)19(25)24-9-14-6-4-5-7-15(14)10-24/h4-8,11-12H,3,9-10H2,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyAQWMHHFBBKBVDT-GFCCVEGCSA-N
XLogP2.86
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The IUPAC name of (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one (CID 154788265) is (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one.
What is the SMILES notation for (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The canonical SMILES for (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one is CCc1c[nH]c2ncnc(N[C@H](C)C(=O)N3Cc4ccccc4C3)c12.
What is the InChIKey of (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The InChIKey is AQWMHHFBBKBVDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21N5O/c1-3-13-8-20-17-16(13)18(22-11-21-17)23-12(2)19(25)24-9-14-6-4-5-7-15(14)10-24/h4-8,11-12H,3,9-10H2,1-2H3,(H2,20,21,22,23)/t12-/m1/s1.
What are the key properties of (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
(2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one has a molecular weight of 335.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-dihydroisoindol-2-yl)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-one is sourced from PubChem (CID 154788265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).