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

C24H33ClFN5O — CID 143607308

IUPAC(2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC[C@H](c1ccc(Cl)cc1F)C(O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1
InChIInChI=1S/C24H33ClFN5O/c1-15(2)27-13-19(18-6-5-17(25)12-20(18)26)24(32)31-10-8-30(9-11-31)23-22-16(3)4-7-21(22)28-14-29-23/h5-6,12,14-16,19,24,27,32H,4,7-11,13H2,1-3H3/t16-,19-,24?/m1/s1
InChIKeyGTTWNVFROSBCGW-CDCMMKFZSA-N
MW462.01 g/mol
LogP3.54
Rot. Bonds7

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

(2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol (PubChem CID 143607308) has the molecular formula C24H33ClFN5O and a molecular weight of 462.01 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol
PubChem CID143607308
Molecular FormulaC24H33ClFN5O
Molecular Weight462.01 g/mol
Exact Mass461.24
IUPAC Name(2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC[C@H](c1ccc(Cl)cc1F)C(O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1
InChIInChI=1S/C24H33ClFN5O/c1-15(2)27-13-19(18-6-5-17(25)12-20(18)26)24(32)31-10-8-30(9-11-31)23-22-16(3)4-7-21(22)28-14-29-23/h5-6,12,14-16,19,24,27,32H,4,7-11,13H2,1-3H3/t16-,19-,24?/m1/s1
InChIKeyGTTWNVFROSBCGW-CDCMMKFZSA-N
XLogP3.54
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.01
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol?
The IUPAC name of (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol (CID 143607308) is (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol is CC(C)NC[C@H](c1ccc(Cl)cc1F)C(O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1.
What is the InChIKey of (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol?
The InChIKey is GTTWNVFROSBCGW-CDCMMKFZSA-N. The full InChI is InChI=1S/C24H33ClFN5O/c1-15(2)27-13-19(18-6-5-17(25)12-20(18)26)24(32)31-10-8-30(9-11-31)23-22-16(3)4-7-21(22)28-14-29-23/h5-6,12,14-16,19,24,27,32H,4,7-11,13H2,1-3H3/t16-,19-,24?/m1/s1.
What are the key properties of (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol?
(2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol has a molecular weight of 462.01 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 143607308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).