3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C22H24N6O — CID 72707019

IUPAC3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCN1CCC2(CC1)CN(c1ncnc3[nH]cc(-c4cccc(C#N)c4)c13)CCO2
InChIInChI=1S/C22H24N6O/c1-27-7-5-22(6-8-27)14-28(9-10-29-22)21-19-18(13-24-20(19)25-15-26-21)17-4-2-3-16(11-17)12-23/h2-4,11,13,15H,5-10,14H2,1H3,(H,24,25,26)
InChIKeyHEZSSKBBLQBTMF-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.80
Rot. Bonds2

About 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72707019) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72707019
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCN1CCC2(CC1)CN(c1ncnc3[nH]cc(-c4cccc(C#N)c4)c13)CCO2
InChIInChI=1S/C22H24N6O/c1-27-7-5-22(6-8-27)14-28(9-10-29-22)21-19-18(13-24-20(19)25-15-26-21)17-4-2-3-16(11-17)12-23/h2-4,11,13,15H,5-10,14H2,1H3,(H,24,25,26)
InChIKeyHEZSSKBBLQBTMF-UHFFFAOYSA-N
XLogP2.80
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile with MolForge

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Related Compounds

1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)pyrrole-2-carbonitrile
CID 89915073
PF-06447475
CID 72706840
4-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 72706586
3-{4-[(2r)-2-(5-Methyl-1,2,4-Oxadiazol-3-Yl)morpholin-4-Yl]-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl}benzonitrile
CID 91623338
3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 162645229
N-(2-methyl-4-(2-morpholinoethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416019
12-[4-(Morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44545824
12-(4-Morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44545897
Benzeneacetonitrile, 3-[2-[[4-[4-(2-hydroxyethyl)-1-piperazinyl]phenyl]amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-
CID 46870260
2-fluoro-3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 72706006
3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706157
3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 72706399

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72707019) is 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is CN1CCC2(CC1)CN(c1ncnc3[nH]cc(-c4cccc(C#N)c4)c13)CCO2.
What is the InChIKey of 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is HEZSSKBBLQBTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-27-7-5-22(6-8-27)14-28(9-10-29-22)21-19-18(13-24-20(19)25-15-26-21)17-4-2-3-16(11-17)12-23/h2-4,11,13,15H,5-10,14H2,1H3,(H,24,25,26).
What are the key properties of 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 388.48 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72707019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).