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

C25H33ClN6O — CID 70308905

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CN[C@H]4CCNC4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C25H33ClN6O/c1-17-2-7-22-23(17)24(30-16-29-22)31-10-12-32(13-11-31)25(33)21(15-28-20-8-9-27-14-20)18-3-5-19(26)6-4-18/h3-6,16-17,20-21,27-28H,2,7-15H2,1H3/t17-,20+,21-/m1/s1
InChIKeyAHHAFCWAJVSPBX-JRGCBEDISA-N
MW469.03 g/mol
LogP2.56
Rot. Bonds6

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

(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one (PubChem CID 70308905) has the molecular formula C25H33ClN6O and a molecular weight of 469.03 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one
PubChem CID70308905
Molecular FormulaC25H33ClN6O
Molecular Weight469.03 g/mol
Exact Mass468.24
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CN[C@H]4CCNC4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C25H33ClN6O/c1-17-2-7-22-23(17)24(30-16-29-22)31-10-12-32(13-11-31)25(33)21(15-28-20-8-9-27-14-20)18-3-5-19(26)6-4-18/h3-6,16-17,20-21,27-28H,2,7-15H2,1H3/t17-,20+,21-/m1/s1
InChIKeyAHHAFCWAJVSPBX-JRGCBEDISA-N
XLogP2.56
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]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-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one (CID 70308905) is (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CN[C@H]4CCNC4)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one?
The InChIKey is AHHAFCWAJVSPBX-JRGCBEDISA-N. The full InChI is InChI=1S/C25H33ClN6O/c1-17-2-7-22-23(17)24(30-16-29-22)31-10-12-32(13-11-31)25(33)21(15-28-20-8-9-27-14-20)18-3-5-19(26)6-4-18/h3-6,16-17,20-21,27-28H,2,7-15H2,1H3/t17-,20+,21-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one has a molecular weight of 469.03 g/mol, XLogP of 2.56, 6 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-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one is sourced from PubChem (CID 70308905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).