(2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C24H31BrFN5O2 — CID 59670661

IUPAC(2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(Br)cc1F
InChIInChI=1S/C24H31BrFN5O2/c1-14(2)27-12-18(17-5-4-16(25)11-19(17)26)24(33)31-8-6-30(7-9-31)23-21-15(3)10-20(32)22(21)28-13-29-23/h4-5,11,13-15,18,20,27,32H,6-10,12H2,1-3H3/t15-,18-,20+/m1/s1
InChIKeyBZFDVHZRSWYZDK-ZTNFWEORSA-N
MW520.45 g/mol
LogP3.35
Rot. Bonds6

About (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 59670661) has the molecular formula C24H31BrFN5O2 and a molecular weight of 520.45 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID59670661
Molecular FormulaC24H31BrFN5O2
Molecular Weight520.45 g/mol
Exact Mass519.16
IUPAC Name(2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(Br)cc1F
InChIInChI=1S/C24H31BrFN5O2/c1-14(2)27-12-18(17-5-4-16(25)11-19(17)26)24(33)31-8-6-30(7-9-31)23-21-15(3)10-20(32)22(21)28-13-29-23/h4-5,11,13-15,18,20,27,32H,6-10,12H2,1-3H3/t15-,18-,20+/m1/s1
InChIKeyBZFDVHZRSWYZDK-ZTNFWEORSA-N
XLogP3.35
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 59670661) is (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is BZFDVHZRSWYZDK-ZTNFWEORSA-N. The full InChI is InChI=1S/C24H31BrFN5O2/c1-14(2)27-12-18(17-5-4-16(25)11-19(17)26)24(33)31-8-6-30(7-9-31)23-21-15(3)10-20(32)22(21)28-13-29-23/h4-5,11,13-15,18,20,27,32H,6-10,12H2,1-3H3/t15-,18-,20+/m1/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 520.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 59670661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).