5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C24H22ClN5O2 — CID 138580552

IUPAC5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4OCCC5)n3)cc21
InChIInChI=1S/C24H22ClN5O2/c1-24(13-31)12-28-21-16(11-26)7-15(9-18(21)24)19-4-5-27-23(29-19)30-20-10-17(25)8-14-3-2-6-32-22(14)20/h4-5,7-10,28,31H,2-3,6,12-13H2,1H3,(H,27,29,30)
InChIKeyHKOICRWJRBZWHA-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.41
Rot. Bonds4

About 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580552) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580552
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4OCCC5)n3)cc21
InChIInChI=1S/C24H22ClN5O2/c1-24(13-31)12-28-21-16(11-26)7-15(9-18(21)24)19-4-5-27-23(29-19)30-20-10-17(25)8-14-3-2-6-32-22(14)20/h4-5,7-10,28,31H,2-3,6,12-13H2,1H3,(H,27,29,30)
InChIKeyHKOICRWJRBZWHA-UHFFFAOYSA-N
XLogP4.41
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580552) is 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4OCCC5)n3)cc21.
What is the InChIKey of 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is HKOICRWJRBZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-24(13-31)12-28-21-16(11-26)7-15(9-18(21)24)19-4-5-27-23(29-19)30-20-10-17(25)8-14-3-2-6-32-22(14)20/h4-5,7-10,28,31H,2-3,6,12-13H2,1H3,(H,27,29,30).
What are the key properties of 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 447.93 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).