4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile

C23H17ClIN5O — CID 70974066

IUPAC4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C#N)C1CCc2c1cc(Cl)c(Oc1ccnc(Nc3ccc(C#N)cc3)n1)c2I
InChIInChI=1S/C23H17ClIN5O/c1-13(11-26)16-6-7-17-18(16)10-19(24)22(21(17)25)31-20-8-9-28-23(30-20)29-15-4-2-14(12-27)3-5-15/h2-5,8-10,13,16H,6-7H2,1H3,(H,28,29,30)
InChIKeyVXLJNUXPTJUNDQ-UHFFFAOYSA-N
MW541.78 g/mol
LogP6.33
Rot. Bonds5

About 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 70974066) has the molecular formula C23H17ClIN5O and a molecular weight of 541.78 g/mol. Its IUPAC name is 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID70974066
Molecular FormulaC23H17ClIN5O
Molecular Weight541.78 g/mol
Exact Mass541.02
IUPAC Name4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C#N)C1CCc2c1cc(Cl)c(Oc1ccnc(Nc3ccc(C#N)cc3)n1)c2I
InChIInChI=1S/C23H17ClIN5O/c1-13(11-26)16-6-7-17-18(16)10-19(24)22(21(17)25)31-20-8-9-28-23(30-20)29-15-4-2-14(12-27)3-5-15/h2-5,8-10,13,16H,6-7H2,1H3,(H,28,29,30)
InChIKeyVXLJNUXPTJUNDQ-UHFFFAOYSA-N
XLogP6.33
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile (CID 70974066) is 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile is CC(C#N)C1CCc2c1cc(Cl)c(Oc1ccnc(Nc3ccc(C#N)cc3)n1)c2I.
What is the InChIKey of 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VXLJNUXPTJUNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClIN5O/c1-13(11-26)16-6-7-17-18(16)10-19(24)22(21(17)25)31-20-8-9-28-23(30-20)29-15-4-2-14(12-27)3-5-15/h2-5,8-10,13,16H,6-7H2,1H3,(H,28,29,30).
What are the key properties of 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 541.78 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 70974066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).