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

C26H34BrN5O2 — CID 67381751

IUPAC(2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC1C[C@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN(C)CC4CC4)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C26H34BrN5O2/c1-17-13-22(33)24-23(17)25(29-16-28-24)31-9-11-32(12-10-31)26(34)21(15-30(2)14-18-3-4-18)19-5-7-20(27)8-6-19/h5-8,16-18,21-22,33H,3-4,9-15H2,1-2H3/t17?,21-,22+/m1/s1
InChIKeyXWUHJIRBJMLAJN-RRNUJPESSA-N
MW528.50 g/mol
LogP3.55
Rot. Bonds7

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

(2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 67381751) has the molecular formula C26H34BrN5O2 and a molecular weight of 528.50 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID67381751
Molecular FormulaC26H34BrN5O2
Molecular Weight528.50 g/mol
Exact Mass527.19
IUPAC Name(2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC1C[C@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN(C)CC4CC4)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C26H34BrN5O2/c1-17-13-22(33)24-23(17)25(29-16-28-24)31-9-11-32(12-10-31)26(34)21(15-30(2)14-18-3-4-18)19-5-7-20(27)8-6-19/h5-8,16-18,21-22,33H,3-4,9-15H2,1-2H3/t17?,21-,22+/m1/s1
InChIKeyXWUHJIRBJMLAJN-RRNUJPESSA-N
XLogP3.55
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-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 (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 67381751) is (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-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-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CC1C[C@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN(C)CC4CC4)c4ccc(Br)cc4)CC3)c21.
What is the InChIKey of (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is XWUHJIRBJMLAJN-RRNUJPESSA-N. The full InChI is InChI=1S/C26H34BrN5O2/c1-17-13-22(33)24-23(17)25(29-16-28-24)31-9-11-32(12-10-31)26(34)21(15-30(2)14-18-3-4-18)19-5-7-20(27)8-6-19/h5-8,16-18,21-22,33H,3-4,9-15H2,1-2H3/t17?,21-,22+/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 528.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 67381751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).