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

C23H22FN5 — CID 118152155

IUPAC4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cnc(NCC3(F)CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22FN5/c1-16-2-6-18(7-3-16)20-13-27-22(28-15-23(24)10-11-26-14-23)29-21(20)19-8-4-17(12-25)5-9-19/h2-9,13,26H,10-11,14-15H2,1H3,(H,27,28,29)
InChIKeyMIDWGTVHDPBRKI-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.10
Rot. Bonds5

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

4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 118152155) has the molecular formula C23H22FN5 and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
PubChem CID118152155
Molecular FormulaC23H22FN5
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC Name4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cnc(NCC3(F)CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22FN5/c1-16-2-6-18(7-3-16)20-13-27-22(28-15-23(24)10-11-26-14-23)29-21(20)19-8-4-17(12-25)5-9-19/h2-9,13,26H,10-11,14-15H2,1H3,(H,27,28,29)
InChIKeyMIDWGTVHDPBRKI-UHFFFAOYSA-N
XLogP4.10
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile (CID 118152155) is 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile is Cc1ccc(-c2cnc(NCC3(F)CCNC3)nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is MIDWGTVHDPBRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5/c1-16-2-6-18(7-3-16)20-13-27-22(28-15-23(24)10-11-26-14-23)29-21(20)19-8-4-17(12-25)5-9-19/h2-9,13,26H,10-11,14-15H2,1H3,(H,27,28,29).
What are the key properties of 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile?
4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 387.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluoropyrrolidin-3-yl)methylamino]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118152155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).