1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile

C25H22N6O3 — CID 139388312

IUPAC1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile
SMILESCc1c(C(CO)N(C)Cc2cnc(-n3ncc4c(C#N)cccc43)nc2)ccc2c1COC2=O
InChIInChI=1S/C25H22N6O3/c1-15-18(6-7-19-21(15)14-34-24(19)33)23(13-32)30(2)12-16-9-27-25(28-10-16)31-22-5-3-4-17(8-26)20(22)11-29-31/h3-7,9-11,23,32H,12-14H2,1-2H3
InChIKeyYZXFOGRBBNZATP-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.83
Rot. Bonds6

About 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile

1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile (PubChem CID 139388312) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile.

Molecular Properties

Compound Name1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile
PubChem CID139388312
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile
SMILESCc1c(C(CO)N(C)Cc2cnc(-n3ncc4c(C#N)cccc43)nc2)ccc2c1COC2=O
InChIInChI=1S/C25H22N6O3/c1-15-18(6-7-19-21(15)14-34-24(19)33)23(13-32)30(2)12-16-9-27-25(28-10-16)31-22-5-3-4-17(8-26)20(22)11-29-31/h3-7,9-11,23,32H,12-14H2,1-2H3
InChIKeyYZXFOGRBBNZATP-UHFFFAOYSA-N
XLogP2.83
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile?
The IUPAC name of 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile (CID 139388312) is 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile.
What is the SMILES notation for 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile?
The canonical SMILES for 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile is Cc1c(C(CO)N(C)Cc2cnc(-n3ncc4c(C#N)cccc43)nc2)ccc2c1COC2=O.
What is the InChIKey of 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile?
The InChIKey is YZXFOGRBBNZATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15-18(6-7-19-21(15)14-34-24(19)33)23(13-32)30(2)12-16-9-27-25(28-10-16)31-22-5-3-4-17(8-26)20(22)11-29-31/h3-7,9-11,23,32H,12-14H2,1-2H3.
What are the key properties of 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile?
1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile has a molecular weight of 454.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[2-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]indazole-4-carbonitrile is sourced from PubChem (CID 139388312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).