3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea

C23H27BrFN5O2 — CID 168958300

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCN(c2nc(=O)[nH]c3c2CCC3)C1
InChIInChI=1S/C23H27BrFN5O2/c24-15-7-6-14(19(25)11-15)12-26-23(32)30(16-8-9-16)17-3-2-10-29(13-17)21-18-4-1-5-20(18)27-22(31)28-21/h6-7,11,16-17H,1-5,8-10,12-13H2,(H,26,32)(H,27,28,31)/t17-/m1/s1
InChIKeyVBPVQFUBFJZNMI-QGZVFWFLSA-N
MW504.40 g/mol
LogP3.50
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea

3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea (PubChem CID 168958300) has the molecular formula C23H27BrFN5O2 and a molecular weight of 504.40 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea
PubChem CID168958300
Molecular FormulaC23H27BrFN5O2
Molecular Weight504.40 g/mol
Exact Mass503.13
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCN(c2nc(=O)[nH]c3c2CCC3)C1
InChIInChI=1S/C23H27BrFN5O2/c24-15-7-6-14(19(25)11-15)12-26-23(32)30(16-8-9-16)17-3-2-10-29(13-17)21-18-4-1-5-20(18)27-22(31)28-21/h6-7,11,16-17H,1-5,8-10,12-13H2,(H,26,32)(H,27,28,31)/t17-/m1/s1
InChIKeyVBPVQFUBFJZNMI-QGZVFWFLSA-N
XLogP3.50
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea with MolForge

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Related Compounds

5H-Imidazo(2,1-i)purin-5-one, 2-(4-bromophenyl)-1,4,7,8-tetrahydro-4-propyl-
CID 135409562
4-[(Z)-[5-[(4-bromo-2-fluorophenyl)methylamino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 136484452
2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-3a,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one
CID 91077301
2-(4-bromophenyl)-8-[(3-fluorophenyl)methyl]-4-propyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 135839099
5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one
CID 138701139
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-[(2,5-difluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 144435356
(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
CID 165119675
(3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119902
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea
CID 168958192
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
CID 168958202
3-[(4-Bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea
CID 168958222
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
CID 168958308

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea (CID 168958300) is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea is O=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCN(c2nc(=O)[nH]c3c2CCC3)C1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea?
The InChIKey is VBPVQFUBFJZNMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27BrFN5O2/c24-15-7-6-14(19(25)11-15)12-26-23(32)30(16-8-9-16)17-3-2-10-29(13-17)21-18-4-1-5-20(18)27-22(31)28-21/h6-7,11,16-17H,1-5,8-10,12-13H2,(H,26,32)(H,27,28,31)/t17-/m1/s1.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea?
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea has a molecular weight of 504.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea is sourced from PubChem (CID 168958300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).