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

C26H36ClN5O2 — CID 70309557

IUPAC(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)N(CCO)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H36ClN5O2/c1-18(2)32(14-15-33)16-22(20-5-7-21(27)8-6-20)26(34)31-12-10-30(11-13-31)25-24-19(3)4-9-23(24)28-17-29-25/h5-8,17-19,22,33H,4,9-16H2,1-3H3/t19-,22-/m1/s1
InChIKeyCNPXNWKOJFVXOV-DENIHFKCSA-N
MW486.06 g/mol
LogP3.31
Rot. Bonds8

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

(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 70309557) has the molecular formula C26H36ClN5O2 and a molecular weight of 486.06 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID70309557
Molecular FormulaC26H36ClN5O2
Molecular Weight486.06 g/mol
Exact Mass485.26
IUPAC Name(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)N(CCO)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H36ClN5O2/c1-18(2)32(14-15-33)16-22(20-5-7-21(27)8-6-20)26(34)31-12-10-30(11-13-31)25-24-19(3)4-9-23(24)28-17-29-25/h5-8,17-19,22,33H,4,9-16H2,1-3H3/t19-,22-/m1/s1
InChIKeyCNPXNWKOJFVXOV-DENIHFKCSA-N
XLogP3.31
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 174681736
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151
2-(4-chlorophenyl)-3-(3,3-difluoroazetidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24783328
(2S)-3-(4-aminopiperidin-1-yl)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143607114
2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58458205
2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58458289
(2S)-2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67339234
(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90372209
2-[[2-(4-chlorophenyl)-3-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-(oxolan-3-ylmethyl)amino]ethanesulfonic acid
CID 177022272
2-(4-chlorophenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 140566380
(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
2-(4-cyclopropylphenyl)-1-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-[methyl(propyl)amino]propan-1-one
CID 123813541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 70309557) is (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CC(C)N(CCO)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is CNPXNWKOJFVXOV-DENIHFKCSA-N. The full InChI is InChI=1S/C26H36ClN5O2/c1-18(2)32(14-15-33)16-22(20-5-7-21(27)8-6-20)26(34)31-12-10-30(11-13-31)25-24-19(3)4-9-23(24)28-17-29-25/h5-8,17-19,22,33H,4,9-16H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 486.06 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70309557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).