5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C23H20ClN5O2 — CID 138580870

IUPAC5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4OCC5)n3)cc21
InChIInChI=1S/C23H20ClN5O2/c1-23(12-30)11-27-20-15(10-25)6-14(8-17(20)23)18-2-4-26-22(28-18)29-19-9-16(24)7-13-3-5-31-21(13)19/h2,4,6-9,27,30H,3,5,11-12H2,1H3,(H,26,28,29)
InChIKeySGLNPGFHMZDYHA-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.02
Rot. Bonds4

About 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580870) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580870
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4OCC5)n3)cc21
InChIInChI=1S/C23H20ClN5O2/c1-23(12-30)11-27-20-15(10-25)6-14(8-17(20)23)18-2-4-26-22(28-18)29-19-9-16(24)7-13-3-5-31-21(13)19/h2,4,6-9,27,30H,3,5,11-12H2,1H3,(H,26,28,29)
InChIKeySGLNPGFHMZDYHA-UHFFFAOYSA-N
XLogP4.02
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580870) is 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4OCC5)n3)cc21.
What is the InChIKey of 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is SGLNPGFHMZDYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-23(12-30)11-27-20-15(10-25)6-14(8-17(20)23)18-2-4-26-22(28-18)29-19-9-16(24)7-13-3-5-31-21(13)19/h2,4,6-9,27,30H,3,5,11-12H2,1H3,(H,26,28,29).
What are the key properties of 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 433.90 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).