3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile

C21H20ClN5 — CID 18001492

IUPAC3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile
SMILESCCc1nc2c(-c3ccc(C#N)cc3Cl)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C21H20ClN5/c1-2-17-26-19-18(15-8-3-12(10-23)9-16(15)22)24-11-25-21(19)27(17)20(13-4-5-13)14-6-7-14/h3,8-9,11,13-14,20H,2,4-7H2,1H3
InChIKeyNCTXRGVKYPTCDL-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.94
Rot. Bonds5

About 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile

3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile (PubChem CID 18001492) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile
PubChem CID18001492
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile
SMILESCCc1nc2c(-c3ccc(C#N)cc3Cl)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C21H20ClN5/c1-2-17-26-19-18(15-8-3-12(10-23)9-16(15)22)24-11-25-21(19)27(17)20(13-4-5-13)14-6-7-14/h3,8-9,11,13-14,20H,2,4-7H2,1H3
InChIKeyNCTXRGVKYPTCDL-UHFFFAOYSA-N
XLogP4.94
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile (CID 18001492) is 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile is CCc1nc2c(-c3ccc(C#N)cc3Cl)ncnc2n1C(C1CC1)C1CC1.
What is the InChIKey of 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile?
The InChIKey is NCTXRGVKYPTCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-2-17-26-19-18(15-8-3-12(10-23)9-16(15)22)24-11-25-21(19)27(17)20(13-4-5-13)14-6-7-14/h3,8-9,11,13-14,20H,2,4-7H2,1H3.
What are the key properties of 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile?
3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile has a molecular weight of 377.88 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile is sourced from PubChem (CID 18001492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).