3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one

C28H29FN4O — CID 57035007

IUPAC3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one
SMILESO=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ncc3c(n2)C(F)CC3)cc1
InChIInChI=1S/C28H29FN4O/c29-25-12-9-23-18-30-28(32-27(23)25)31-24-10-7-22(8-11-24)26(34)13-6-20-14-16-33(17-15-20)19-21-4-2-1-3-5-21/h1-8,10-11,13,18,20,25H,9,12,14-17,19H2,(H,30,31,32)
InChIKeyGBARORKZPAKTIO-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.83
Rot. Bonds7

About 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one

3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one (PubChem CID 57035007) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one
PubChem CID57035007
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one
SMILESO=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ncc3c(n2)C(F)CC3)cc1
InChIInChI=1S/C28H29FN4O/c29-25-12-9-23-18-30-28(32-27(23)25)31-24-10-7-22(8-11-24)26(34)13-6-20-14-16-33(17-15-20)19-21-4-2-1-3-5-21/h1-8,10-11,13,18,20,25H,9,12,14-17,19H2,(H,30,31,32)
InChIKeyGBARORKZPAKTIO-UHFFFAOYSA-N
XLogP5.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one (CID 57035007) is 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one is O=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ncc3c(n2)C(F)CC3)cc1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one?
The InChIKey is GBARORKZPAKTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O/c29-25-12-9-23-18-30-28(32-27(23)25)31-24-10-7-22(8-11-24)26(34)13-6-20-14-16-33(17-15-20)19-21-4-2-1-3-5-21/h1-8,10-11,13,18,20,25H,9,12,14-17,19H2,(H,30,31,32).
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one?
3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one has a molecular weight of 456.57 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 57035007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).