5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C24H21F2N5O2 — CID 138580726

IUPAC5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccc5c(c4)C(F)(F)CCO5)n3)cc21
InChIInChI=1S/C24H21F2N5O2/c1-23(13-32)12-29-21-15(11-27)8-14(9-18(21)23)19-4-6-28-22(31-19)30-16-2-3-20-17(10-16)24(25,26)5-7-33-20/h2-4,6,8-10,29,32H,5,7,12-13H2,1H3,(H,28,30,31)
InChIKeyHXBHAVLEUHDJIZ-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.31
Rot. Bonds4

About 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580726) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580726
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccc5c(c4)C(F)(F)CCO5)n3)cc21
InChIInChI=1S/C24H21F2N5O2/c1-23(13-32)12-29-21-15(11-27)8-14(9-18(21)23)19-4-6-28-22(31-19)30-16-2-3-20-17(10-16)24(25,26)5-7-33-20/h2-4,6,8-10,29,32H,5,7,12-13H2,1H3,(H,28,30,31)
InChIKeyHXBHAVLEUHDJIZ-UHFFFAOYSA-N
XLogP4.31
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580726) is 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccc5c(c4)C(F)(F)CCO5)n3)cc21.
What is the InChIKey of 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is HXBHAVLEUHDJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-23(13-32)12-29-21-15(11-27)8-14(9-18(21)23)19-4-6-28-22(31-19)30-16-2-3-20-17(10-16)24(25,26)5-7-33-20/h2-4,6,8-10,29,32H,5,7,12-13H2,1H3,(H,28,30,31).
What are the key properties of 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 449.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4,4-difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).