[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone

C24H21ClN6O2 — CID 159058083

IUPAC[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(c2ccncn2)CC1
InChIInChI=1S/C24H21ClN6O2/c25-16-11-15-12-20(24(32)31-9-7-30(8-10-31)21-3-4-26-14-29-21)33-22(15)19(13-16)17-1-5-27-23-18(17)2-6-28-23/h1-6,11,13-14,20H,7-10,12H2,(H,27,28)/t20-/m1/s1
InChIKeyMPEUIECDPUYKRW-HXUWFJFHSA-N
MW460.93 g/mol
LogP3.33
Rot. Bonds3

About [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone

[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 159058083) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID159058083
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(c2ccncn2)CC1
InChIInChI=1S/C24H21ClN6O2/c25-16-11-15-12-20(24(32)31-9-7-30(8-10-31)21-3-4-26-14-29-21)33-22(15)19(13-16)17-1-5-27-23-18(17)2-6-28-23/h1-6,11,13-14,20H,7-10,12H2,(H,27,28)/t20-/m1/s1
InChIKeyMPEUIECDPUYKRW-HXUWFJFHSA-N
XLogP3.33
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone (CID 159058083) is [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone is O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(c2ccncn2)CC1.
What is the InChIKey of [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is MPEUIECDPUYKRW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c25-16-11-15-12-20(24(32)31-9-7-30(8-10-31)21-3-4-26-14-29-21)33-22(15)19(13-16)17-1-5-27-23-18(17)2-6-28-23/h1-6,11,13-14,20H,7-10,12H2,(H,27,28)/t20-/m1/s1.
What are the key properties of [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 460.93 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 159058083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).