4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile

C23H23N5 — CID 118152103

IUPAC4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cnc(NC[C@H]3CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H23N5/c1-16-2-6-19(7-3-16)21-15-27-23(26-14-18-10-11-25-13-18)28-22(21)20-8-4-17(12-24)5-9-20/h2-9,15,18,25H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyYCCRZPBTSZSNQO-SFHVURJKSA-N
MW369.47 g/mol
LogP4.01
Rot. Bonds5

About 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile

4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 118152103) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
PubChem CID118152103
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC Name4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cnc(NC[C@H]3CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H23N5/c1-16-2-6-19(7-3-16)21-15-27-23(26-14-18-10-11-25-13-18)28-22(21)20-8-4-17(12-24)5-9-20/h2-9,15,18,25H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyYCCRZPBTSZSNQO-SFHVURJKSA-N
XLogP4.01
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile (CID 118152103) is 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile is Cc1ccc(-c2cnc(NC[C@H]3CCNC3)nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is YCCRZPBTSZSNQO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5/c1-16-2-6-19(7-3-16)21-15-27-23(26-14-18-10-11-25-13-18)28-22(21)20-8-4-17(12-24)5-9-20/h2-9,15,18,25H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile?
4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118152103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).