3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

C16H16ClN5O — CID 172903543

IUPAC3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCOc1ccnc(NC2CCN(c3cc(Cl)cc(C#N)c3)C2)n1
InChIInChI=1S/C16H16ClN5O/c1-23-15-2-4-19-16(21-15)20-13-3-5-22(10-13)14-7-11(9-18)6-12(17)8-14/h2,4,6-8,13H,3,5,10H2,1H3,(H,19,20,21)
InChIKeyVQEFFLNFAWYNGQ-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.70
Rot. Bonds4

About 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 172903543) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
PubChem CID172903543
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCOc1ccnc(NC2CCN(c3cc(Cl)cc(C#N)c3)C2)n1
InChIInChI=1S/C16H16ClN5O/c1-23-15-2-4-19-16(21-15)20-13-3-5-22(10-13)14-7-11(9-18)6-12(17)8-14/h2,4,6-8,13H,3,5,10H2,1H3,(H,19,20,21)
InChIKeyVQEFFLNFAWYNGQ-UHFFFAOYSA-N
XLogP2.70
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 133286804
4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 141205764
N-[1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxypyrimidin-2-amine
CID 171995695
N-[1-(5-fluoro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxypyrimidin-2-amine
CID 172891189
4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 67338940
3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172903267
3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 175650072
3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
CID 52946428
N-(1,2-dimethylpiperidin-4-yl)-4-methoxypyrimidin-2-amine
CID 112695266
4-methoxy-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine
CID 112683417
N-[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 171993839
4-methoxy-N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 171995555

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (CID 172903543) is 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is COc1ccnc(NC2CCN(c3cc(Cl)cc(C#N)c3)C2)n1.
What is the InChIKey of 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is VQEFFLNFAWYNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-23-15-2-4-19-16(21-15)20-13-3-5-22(10-13)14-7-11(9-18)6-12(17)8-14/h2,4,6-8,13H,3,5,10H2,1H3,(H,19,20,21).
What are the key properties of 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 329.79 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 172903543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).