4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol

C32H37FN6O — CID 58603636

IUPAC4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol
SMILESCCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)c1)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C32H37FN6O/c1-2-39(28-12-18-38(19-13-28)22-25-8-14-34-15-9-25)23-26-4-3-5-27(20-26)30-11-17-36-32(37-30)35-16-10-24-6-7-31(40)29(33)21-24/h3-9,11,14-15,17,20-21,28,40H,2,10,12-13,16,18-19,22-23H2,1H3,(H,35,36,37)
InChIKeyVDRJIQWFRBTTMN-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.52
Rot. Bonds11

About 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol

4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol (PubChem CID 58603636) has the molecular formula C32H37FN6O and a molecular weight of 540.69 g/mol. Its IUPAC name is 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol
PubChem CID58603636
Molecular FormulaC32H37FN6O
Molecular Weight540.69 g/mol
Exact Mass540.30
IUPAC Name4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol
SMILESCCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)c1)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C32H37FN6O/c1-2-39(28-12-18-38(19-13-28)22-25-8-14-34-15-9-25)23-26-4-3-5-27(20-26)30-11-17-36-32(37-30)35-16-10-24-6-7-31(40)29(33)21-24/h3-9,11,14-15,17,20-21,28,40H,2,10,12-13,16,18-19,22-23H2,1H3,(H,35,36,37)
InChIKeyVDRJIQWFRBTTMN-UHFFFAOYSA-N
XLogP5.52
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol?
The IUPAC name of 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol (CID 58603636) is 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol.
What is the SMILES notation for 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol?
The canonical SMILES for 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol is CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)c1)C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol?
The InChIKey is VDRJIQWFRBTTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O/c1-2-39(28-12-18-38(19-13-28)22-25-8-14-34-15-9-25)23-26-4-3-5-27(20-26)30-11-17-36-32(37-30)35-16-10-24-6-7-31(40)29(33)21-24/h3-9,11,14-15,17,20-21,28,40H,2,10,12-13,16,18-19,22-23H2,1H3,(H,35,36,37).
What are the key properties of 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol?
4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol has a molecular weight of 540.69 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenol is sourced from PubChem (CID 58603636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).