4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine

C29H30N4O2 — CID 42321474

IUPAC4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C/C(C)=C/c3ccco3)CC2)c1
InChIInChI=1S/C29H30N4O2/c1-21(17-26-7-4-16-35-26)20-33-14-10-22(11-15-33)28-27(24-5-3-6-25(18-24)34-2)19-31-29(32-28)23-8-12-30-13-9-23/h3-9,12-13,16-19,22H,10-11,14-15,20H2,1-2H3/b21-17+
InChIKeyNRGAOCQVKAZIBS-HEHNFIMWSA-N
MW466.59 g/mol
LogP6.09
Rot. Bonds7

About 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine

4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 42321474) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
PubChem CID42321474
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C/C(C)=C/c3ccco3)CC2)c1
InChIInChI=1S/C29H30N4O2/c1-21(17-26-7-4-16-35-26)20-33-14-10-22(11-15-33)28-27(24-5-3-6-25(18-24)34-2)19-31-29(32-28)23-8-12-30-13-9-23/h3-9,12-13,16-19,22H,10-11,14-15,20H2,1-2H3/b21-17+
InChIKeyNRGAOCQVKAZIBS-HEHNFIMWSA-N
XLogP6.09
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine (CID 42321474) is 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C/C(C)=C/c3ccco3)CC2)c1.
What is the InChIKey of 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
The InChIKey is NRGAOCQVKAZIBS-HEHNFIMWSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-21(17-26-7-4-16-35-26)20-33-14-10-22(11-15-33)28-27(24-5-3-6-25(18-24)34-2)19-31-29(32-28)23-8-12-30-13-9-23/h3-9,12-13,16-19,22H,10-11,14-15,20H2,1-2H3/b21-17+.
What are the key properties of 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine?
4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 466.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 42321474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).