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

C25H35N5O — CID 24784609

IUPAC(2R)-2-amino-3-(4-tert-butylphenyl)-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@H](N)Cc4ccc(C(C)(C)C)cc4)CC3)c21
InChIInChI=1S/C25H35N5O/c1-17-5-10-21-22(17)23(28-16-27-21)29-11-13-30(14-12-29)24(31)20(26)15-18-6-8-19(9-7-18)25(2,3)4/h6-9,16-17,20H,5,10-15,26H2,1-4H3/t17-,20-/m1/s1
InChIKeyOBPFCJLNPMNQGU-YLJYHZDGSA-N
MW421.59 g/mol
LogP3.04
Rot. Bonds4

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

(2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 24784609) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID24784609
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name(2R)-2-amino-3-(4-tert-butylphenyl)-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@H](N)Cc4ccc(C(C)(C)C)cc4)CC3)c21
InChIInChI=1S/C25H35N5O/c1-17-5-10-21-22(17)23(28-16-27-21)29-11-13-30(14-12-29)24(31)20(26)15-18-6-8-19(9-7-18)25(2,3)4/h6-9,16-17,20H,5,10-15,26H2,1-4H3/t17-,20-/m1/s1
InChIKeyOBPFCJLNPMNQGU-YLJYHZDGSA-N
XLogP3.04
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-(4-tert-butylphenyl)-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

2-amino-3-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143606982
(2R)-2-amino-3-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24784357
(2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one
CID 24784354
4-amino-2-(4-fluorophenyl)-4-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
CID 24782570
(2R)-4-amino-2-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 67339540
(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
N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 67133960
1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]propan-1-one
CID 24783073
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)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
CID 143607181
(2R)-6-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6-(methylideneamino)-2-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 146246040

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 24784609) is (2R)-2-amino-3-(4-tert-butylphenyl)-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 (2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-tert-butylphenyl)-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@H](N)Cc4ccc(C(C)(C)C)cc4)CC3)c21.
What is the InChIKey of (2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is OBPFCJLNPMNQGU-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H35N5O/c1-17-5-10-21-22(17)23(28-16-27-21)29-11-13-30(14-12-29)24(31)20(26)15-18-6-8-19(9-7-18)25(2,3)4/h6-9,16-17,20H,5,10-15,26H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-tert-butylphenyl)-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 421.59 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-tert-butylphenyl)-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 24784609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).