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

C24H32ClN5O2 — CID 58458379

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-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](CO)CC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN5O2/c1-16(2)26-13-20(17-3-6-19(25)7-4-17)24(32)30-11-9-29(10-12-30)23-22-18(14-31)5-8-21(22)27-15-28-23/h3-4,6-7,15-16,18,20,26,31H,5,8-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyYHHPZWJUTYTTMC-AZUAARDMSA-N
MW458.01 g/mol
LogP2.58
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-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-(hydroxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 58458379) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-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-(hydroxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID58458379
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-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](CO)CC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN5O2/c1-16(2)26-13-20(17-3-6-19(25)7-4-17)24(32)30-11-9-29(10-12-30)23-22-18(14-31)5-8-21(22)27-15-28-23/h3-4,6-7,15-16,18,20,26,31H,5,8-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyYHHPZWJUTYTTMC-AZUAARDMSA-N
XLogP2.58
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one 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-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-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-(hydroxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 58458379) is (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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](CO)CC3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is YHHPZWJUTYTTMC-AZUAARDMSA-N. The full InChI is InChI=1S/C24H32ClN5O2/c1-16(2)26-13-20(17-3-6-19(25)7-4-17)24(32)30-11-9-29(10-12-30)23-22-18(14-31)5-8-21(22)27-15-28-23/h3-4,6-7,15-16,18,20,26,31H,5,8-14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-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-(hydroxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 458.01 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-(hydroxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 58458379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).