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

C26H36ClN5O — CID 58458289

IUPAC2-(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
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CNCC(C)(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C26H36ClN5O/c1-18-5-10-22-23(18)24(30-17-29-22)31-11-13-32(14-12-31)25(33)21(15-28-16-26(2,3)4)19-6-8-20(27)9-7-19/h6-9,17-18,21,28H,5,10-16H2,1-4H3/t18-,21?/m1/s1
InChIKeyBYQUZIGTOVLTTK-ITUIMRKVSA-N
MW470.06 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 58458289) has the molecular formula C26H36ClN5O and a molecular weight of 470.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID58458289
Molecular FormulaC26H36ClN5O
Molecular Weight470.06 g/mol
Exact Mass469.26
IUPAC Name2-(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
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CNCC(C)(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C26H36ClN5O/c1-18-5-10-22-23(18)24(30-17-29-22)31-11-13-32(14-12-31)25(33)21(15-28-16-26(2,3)4)19-6-8-20(27)9-7-19/h6-9,17-18,21,28H,5,10-16H2,1-4H3/t18-,21?/m1/s1
InChIKeyBYQUZIGTOVLTTK-ITUIMRKVSA-N
XLogP4.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.06
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CNCC(C)(C)C)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of 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?
The InChIKey is BYQUZIGTOVLTTK-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H36ClN5O/c1-18-5-10-22-23(18)24(30-17-29-22)31-11-13-32(14-12-31)25(33)21(15-28-16-26(2,3)4)19-6-8-20(27)9-7-19/h6-9,17-18,21,28H,5,10-16H2,1-4H3/t18-,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.06 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58458289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).