3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile

C21H25FN6O — CID 133296310

IUPAC3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(Nc3cc(N4CCCC4CO)ncn3)C2)c(F)c1
InChIInChI=1S/C21H25FN6O/c22-18-9-15(11-23)5-6-19(18)27-7-1-3-16(12-27)26-20-10-21(25-14-24-20)28-8-2-4-17(28)13-29/h5-6,9-10,14,16-17,29H,1-4,7-8,12-13H2,(H,24,25,26)
InChIKeyVNSPRQFOENNCGT-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.53
Rot. Bonds5

About 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile

3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile (PubChem CID 133296310) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
PubChem CID133296310
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(Nc3cc(N4CCCC4CO)ncn3)C2)c(F)c1
InChIInChI=1S/C21H25FN6O/c22-18-9-15(11-23)5-6-19(18)27-7-1-3-16(12-27)26-20-10-21(25-14-24-20)28-8-2-4-17(28)13-29/h5-6,9-10,14,16-17,29H,1-4,7-8,12-13H2,(H,24,25,26)
InChIKeyVNSPRQFOENNCGT-UHFFFAOYSA-N
XLogP2.53
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile (CID 133296310) is 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCCC(Nc3cc(N4CCCC4CO)ncn3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is VNSPRQFOENNCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c22-18-9-15(11-23)5-6-19(18)27-7-1-3-16(12-27)26-20-10-21(25-14-24-20)28-8-2-4-17(28)13-29/h5-6,9-10,14,16-17,29H,1-4,7-8,12-13H2,(H,24,25,26).
What are the key properties of 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile?
3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 396.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133296310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).