2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile

C21H17ClN6 — CID 155511061

IUPAC2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncnc2ccccc12
InChIInChI=1S/C21H17ClN6/c1-14(26-21-17-4-2-3-5-20(17)24-13-25-21)12-28-9-8-19(27-28)15-6-7-16(11-23)18(22)10-15/h2-10,13-14H,12H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyXIPWJUJXCDYQDL-AWEZNQCLSA-N
MW388.86 g/mol
LogP4.52
Rot. Bonds5

About 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile

2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile (PubChem CID 155511061) has the molecular formula C21H17ClN6 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile
PubChem CID155511061
Molecular FormulaC21H17ClN6
Molecular Weight388.86 g/mol
Exact Mass388.12
IUPAC Name2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncnc2ccccc12
InChIInChI=1S/C21H17ClN6/c1-14(26-21-17-4-2-3-5-20(17)24-13-25-21)12-28-9-8-19(27-28)15-6-7-16(11-23)18(22)10-15/h2-10,13-14H,12H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyXIPWJUJXCDYQDL-AWEZNQCLSA-N
XLogP4.52
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile (CID 155511061) is 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncnc2ccccc12.
What is the InChIKey of 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is XIPWJUJXCDYQDL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17ClN6/c1-14(26-21-17-4-2-3-5-20(17)24-13-25-21)12-28-9-8-19(27-28)15-6-7-16(11-23)18(22)10-15/h2-10,13-14H,12H2,1H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 388.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(2S)-2-(quinazolin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 155511061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).