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

C24H31ClFN5O — CID 70675988

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-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](CF)CC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClFN5O/c1-16(2)27-14-20(17-3-6-19(25)7-4-17)24(32)31-11-9-30(10-12-31)23-22-18(13-26)5-8-21(22)28-15-29-23/h3-4,6-7,15-16,18,20,27H,5,8-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyWWGYSLWSIAEYKJ-AZUAARDMSA-N
MW460.00 g/mol
LogP3.56
Rot. Bonds7

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

(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 70675988) has the molecular formula C24H31ClFN5O and a molecular weight of 460.00 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-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-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID70675988
Molecular FormulaC24H31ClFN5O
Molecular Weight460.00 g/mol
Exact Mass459.22
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-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](CF)CC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClFN5O/c1-16(2)27-14-20(17-3-6-19(25)7-4-17)24(32)31-11-9-30(10-12-31)23-22-18(13-26)5-8-21(22)28-15-29-23/h3-4,6-7,15-16,18,20,27H,5,8-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyWWGYSLWSIAEYKJ-AZUAARDMSA-N
XLogP3.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-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-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-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-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 70675988) is (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-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-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-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-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-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](CF)CC3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is WWGYSLWSIAEYKJ-AZUAARDMSA-N. The full InChI is InChI=1S/C24H31ClFN5O/c1-16(2)27-14-20(17-3-6-19(25)7-4-17)24(32)31-11-9-30(10-12-31)23-22-18(13-26)5-8-21(22)28-15-29-23/h3-4,6-7,15-16,18,20,27H,5,8-14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 460.00 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 70675988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).